LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (239.89305 359.60959 72.018795) with tilt (0 -0.41654915 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms reading velocities ... 413400 velocities read_data CPU = 1.611 seconds Changing box ... triclinic box = (0 0 0) to (239.89305 359.60959 72.018795) with tilt (0 -0.41654915 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_534993486058_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 74 111 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 68.47 | 68.71 | 68.94 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 413400 0 237.61291 -2385117.3 0 -2385117.3 6212906 376.35457 197.43468 139.04949 141.2555 -10.5399 13.919067 1 413400 0 233.76808 -2385120.6 0 -2385120.6 6212906 374.13969 193.56093 133.60362 143.18853 -9.9058657 14.367584 2 413400 0 231.75026 -2385122.9 0 -2385122.9 6212906 373.25533 191.8366 130.15886 143.5799 -9.1023137 14.618125 3 413400 0 231.35811 -2385123.8 0 -2385123.8 6212906 371.58285 192.14007 130.35139 140.83632 -8.7048773 14.656285 4 413400 0 229.97028 -2385124.7 0 -2385124.7 6212906 368.79473 191.32707 129.78905 138.69612 -8.336532 14.822378 5 413400 0 229.39794 -2385125 0 -2385125 6212906 368.30952 190.45515 129.42914 139.4054 -8.2171452 14.857177 6 413400 0 228.91858 -2385125.4 0 -2385125.4 6212906 367.39939 189.74069 129.61565 139.56762 -8.3196047 15.071685 7 413400 0 228.60895 -2385125.7 0 -2385125.7 6212906 366.87075 189.44572 129.51039 139.40377 -8.4958601 15.231292 8 413400 0 228.23828 -2385125.9 0 -2385125.9 6212906 366.20062 189.13761 129.3766 138.85606 -8.3028411 15.18594 9 413400 0 227.62285 -2385126.2 0 -2385126.2 6212906 365.45173 188.7186 128.69823 138.55741 -8.2855513 15.210415 10 413400 0 226.40808 -2385126.6 0 -2385126.6 6212906 363.99835 187.64045 127.58544 138.35719 -8.1970276 15.332165 11 413400 0 225.69022 -2385127 0 -2385127 6212906 361.96583 187.05838 128.04646 136.67646 -7.9850466 15.43035 12 413400 0 224.87997 -2385127.1 0 -2385127.1 6212906 360.49357 186.3584 127.78796 135.96928 -8.2072132 15.72886 13 413400 0 224.58679 -2385127.2 0 -2385127.2 6212906 360.79893 185.99733 126.96412 136.85345 -8.3888229 15.802326 14 413400 0 224.58548 -2385127.3 0 -2385127.3 6212906 361.36401 185.90778 126.48466 137.52297 -8.418932 15.727114 15 413400 0 224.54887 -2385127.4 0 -2385127.4 6212906 361.09311 185.78455 126.76897 137.15742 -8.3124364 15.642696 16 413400 0 224.35084 -2385127.5 0 -2385127.5 6212906 360.78006 185.54369 126.72877 137.10073 -8.3607534 15.683802 17 413400 0 224.26933 -2385127.5 0 -2385127.5 6212906 360.4739 185.43042 126.90366 136.85519 -8.2884375 15.636722 18 413400 0 223.99037 -2385127.6 0 -2385127.6 6212906 360.31719 185.06215 126.59175 137.10448 -8.2699626 15.603314 19 413400 0 223.70999 -2385127.7 0 -2385127.7 6212906 360.6401 184.68699 125.80287 137.78568 -8.5340394 15.678068 20 413400 0 223.6487 -2385127.8 0 -2385127.8 6212906 360.54205 184.5756 125.82844 137.60802 -8.4396666 15.593521 21 413400 0 223.30064 -2385127.9 0 -2385127.9 6212906 359.99686 184.17633 125.72874 137.47282 -8.3082662 15.535731 22 413400 0 223.15825 -2385127.9 0 -2385127.9 6212906 359.72646 184.03187 125.71643 137.37203 -8.3123889 15.546606 23 413400 0 223.12923 -2385127.9 0 -2385127.9 6212906 359.79872 184.0199 125.56906 137.48737 -8.3897393 15.628765 24 413400 0 222.91653 -2385128 0 -2385128 6212906 359.60367 183.90438 125.24155 137.52886 -8.5245582 15.754091 25 413400 0 222.57091 -2385128.1 0 -2385128.1 6212906 358.80167 183.6869 125.22414 136.92331 -8.465288 15.811396 26 413400 0 222.29457 -2385128.1 0 -2385128.1 6212906 358.42102 183.41901 125.04367 136.83192 -8.3976784 15.800739 27 413400 0 222.27273 -2385128.1 0 -2385128.1 6212906 358.41749 183.38083 125.01987 136.85772 -8.3737579 15.77888 28 413400 0 222.2044 -2385128.2 0 -2385128.2 6212906 358.41972 183.27102 124.92247 136.96828 -8.3781422 15.772016 29 413400 0 222.19107 -2385128.2 0 -2385128.2 6212906 358.39783 183.20034 124.97505 136.93882 -8.3611525 15.733621 30 413400 0 222.02037 -2385128.2 0 -2385128.2 6212906 358.51369 182.91502 124.63241 137.30717 -8.4445278 15.733718 31 413400 0 221.9549 -2385128.3 0 -2385128.3 6212906 358.56388 182.78615 124.51466 137.39048 -8.4733639 15.704768 32 413400 0 221.90483 -2385128.3 0 -2385128.3 6212906 358.36663 182.77592 124.57195 137.16895 -8.4111676 15.683025 33 413400 0 221.75814 -2385128.3 0 -2385128.3 6212906 358.17854 182.66579 124.43008 137.13334 -8.3956201 15.698052 34 413400 0 221.69847 -2385128.3 0 -2385128.3 6212906 358.12004 182.62865 124.34673 137.1676 -8.4288839 15.733562 35 413400 0 221.70398 -2385128.3 0 -2385128.3 6212906 358.05548 182.65546 124.40099 137.07073 -8.4275632 15.742593 36 413400 0 221.63914 -2385128.4 0 -2385128.4 6212906 357.97964 182.59696 124.34082 137.06516 -8.4187268 15.755456 37 413400 0 221.5418 -2385128.4 0 -2385128.4 6212906 357.82515 182.52062 124.27962 137.01785 -8.3952371 15.76461 38 413400 0 221.44659 -2385128.4 0 -2385128.4 6212906 357.65057 182.44229 124.2469 136.94643 -8.4047421 15.783941 39 413400 0 221.4194 -2385128.4 0 -2385128.4 6212906 357.55869 182.43764 124.26188 136.83645 -8.4169476 15.798106 40 413400 0 221.29843 -2385128.4 0 -2385128.4 6212906 357.54583 182.32426 124.02522 136.96882 -8.4352992 15.816636 41 413400 0 221.06247 -2385128.5 0 -2385128.5 6212906 357.28123 182.09768 123.80851 136.91817 -8.3795377 15.792411 42 413400 0 220.67559 -2385128.5 0 -2385128.5 6212906 356.83434 181.72019 123.47223 136.83851 -8.3486101 15.792966 43 413400 0 220.28441 -2385128.6 0 -2385128.6 6212906 356.39012 181.30636 123.15673 136.78389 -8.4109143 15.850105 44 413400 0 220.24216 -2385128.7 0 -2385128.7 6212906 356.26726 181.27189 123.18732 136.64248 -8.4340089 15.864702 45 413400 0 220.20768 -2385128.7 0 -2385128.7 6212906 356.33404 181.23016 123.05882 136.77943 -8.4545677 15.870074 46 413400 0 220.17319 -2385128.7 0 -2385128.7 6212906 356.38107 181.17988 122.95862 136.88029 -8.4754654 15.881068 47 413400 0 220.15717 -2385128.7 0 -2385128.7 6212906 356.40873 181.13859 122.9242 136.90075 -8.4786372 15.872922 48 413400 0 220.05762 -2385128.7 0 -2385128.7 6212906 356.28705 181.02262 122.86319 136.90024 -8.4713759 15.855903 49 413400 0 219.99163 -2385128.7 0 -2385128.7 6212906 356.20812 180.94963 122.81715 136.88279 -8.4721369 15.849064 50 413400 0 219.98948 -2385128.7 0 -2385128.7 6212906 356.21014 180.94909 122.80922 136.85751 -8.4715687 15.849853 51 413400 0 219.96293 -2385128.7 0 -2385128.7 6212906 356.24751 180.92533 122.71597 136.93447 -8.4813914 15.860587 52 413400 0 219.91924 -2385128.8 0 -2385128.8 6212906 356.12527 180.90574 122.72671 136.83018 -8.4668649 15.852829 53 413400 0 219.8113 -2385128.8 0 -2385128.8 6212906 356.00346 180.81084 122.61959 136.82865 -8.4745091 15.877159 54 413400 0 219.76834 -2385128.8 0 -2385128.8 6212906 355.92545 180.78183 122.59776 136.78466 -8.4682336 15.882301 55 413400 0 219.75839 -2385128.8 0 -2385128.8 6212906 355.91249 180.77234 122.59035 136.78219 -8.4663862 15.879581 56 413400 0 219.71317 -2385128.8 0 -2385128.8 6212906 355.92637 180.70691 122.50624 136.86917 -8.4844805 15.901979 57 413400 0 219.69798 -2385128.8 0 -2385128.8 6212906 355.84273 180.69001 122.56119 136.77816 -8.4742835 15.892391 58 413400 0 219.64341 -2385128.8 0 -2385128.8 6212906 355.78811 180.63354 122.50858 136.7832 -8.479513 15.892795 59 413400 0 219.61986 -2385128.8 0 -2385128.8 6212906 355.79541 180.60751 122.45666 136.81416 -8.4825308 15.895585 60 413400 0 219.61376 -2385128.8 0 -2385128.8 6212906 355.77847 180.6116 122.45123 136.77364 -8.4717185 15.879756 61 413400 0 219.56168 -2385128.8 0 -2385128.8 6212906 355.78386 180.55611 122.34508 136.84714 -8.4831285 15.884319 62 413400 0 219.53483 -2385128.8 0 -2385128.8 6212906 355.78325 180.52808 122.29316 136.86494 -8.4842007 15.880025 63 413400 0 219.54978 -2385128.8 0 -2385128.8 6212906 355.76918 180.54396 122.3362 136.82109 -8.4758649 15.872764 64 413400 0 219.54271 -2385128.9 0 -2385128.9 6212906 355.74824 180.52082 122.35906 136.83792 -8.4791409 15.878026 65 413400 0 219.51685 -2385128.9 0 -2385128.9 6212906 355.72909 180.49038 122.33108 136.85919 -8.4825793 15.888803 66 413400 0 219.47348 -2385128.9 0 -2385128.9 6212906 355.64997 180.4536 122.31686 136.81977 -8.4856506 15.903606 67 413400 0 219.44472 -2385128.9 0 -2385128.9 6212906 355.59667 180.43634 122.30115 136.7763 -8.4854113 15.899201 68 413400 0 219.38517 -2385128.9 0 -2385128.9 6212906 355.58132 180.38373 122.19047 136.81814 -8.4803568 15.892489 69 413400 0 219.30968 -2385128.9 0 -2385128.9 6212906 355.51108 180.32896 122.08899 136.77884 -8.4602624 15.874932 70 413400 0 219.24468 -2385128.9 0 -2385128.9 6212906 355.38608 180.27681 122.07116 136.68575 -8.4786864 15.887304 71 413400 0 219.15877 -2385128.9 0 -2385128.9 6212906 355.31679 180.18644 121.97307 136.69763 -8.5000359 15.909942 72 413400 0 219.09288 -2385128.9 0 -2385128.9 6212906 355.32202 180.09921 121.8574 136.79213 -8.4902081 15.908185 73 413400 0 219.0819 -2385129 0 -2385129 6212906 355.30421 180.08081 121.86068 136.79241 -8.4844388 15.895447 74 413400 0 219.03302 -2385129 0 -2385129 6212906 355.25592 180.01885 121.82428 136.83585 -8.5005555 15.902143 75 413400 0 219.01909 -2385129 0 -2385129 6212906 355.22008 179.99348 121.84372 136.82535 -8.4961241 15.902944 76 413400 0 219.03684 -2385129 0 -2385129 6212906 355.22915 180.01397 121.86741 136.79049 -8.4832621 15.899848 77 413400 0 219.00261 -2385129 0 -2385129 6212906 355.2349 179.99015 121.78278 136.82891 -8.5011049 15.911592 78 413400 0 218.9517 -2385129 0 -2385129 6212906 355.17359 179.9593 121.72221 136.79509 -8.5051372 15.910272 79 413400 0 218.9449 -2385129 0 -2385129 6212906 355.14193 179.95343 121.73933 136.75101 -8.4877704 15.902082 80 413400 0 218.91952 -2385129 0 -2385129 6212906 355.13202 179.91639 121.71016 136.78893 -8.4927142 15.905758 81 413400 0 218.91604 -2385129 0 -2385129 6212906 355.11005 179.89673 121.74133 136.78778 -8.4874189 15.902439 82 413400 0 218.8855 -2385129 0 -2385129 6212906 355.10697 179.85267 121.69686 136.83687 -8.5024144 15.918827 83 413400 0 218.80572 -2385129 0 -2385129 6212906 355.06079 179.77805 121.57831 136.85195 -8.5350102 15.941411 84 413400 0 218.14046 -2385129.1 0 -2385129.1 6212906 354.44041 179.19321 120.78776 136.7089 -8.4341732 15.853081 85 413400 0 216.71378 -2385129.2 0 -2385129.2 6212906 353.1761 177.88054 119.0847 136.61449 -8.4414505 15.864677 86 413400 0 216.39645 -2385129.3 0 -2385129.3 6212906 352.80864 177.53165 118.84907 136.5599 -8.5059163 15.926392 87 413400 0 216.35662 -2385129.4 0 -2385129.4 6212906 352.86032 177.40027 118.80928 136.80647 -8.5560503 15.988902 88 413400 0 216.35579 -2385129.4 0 -2385129.4 6212906 352.8178 177.37664 118.87294 136.80339 -8.5910133 16.021719 89 413400 0 216.32438 -2385129.4 0 -2385129.4 6212906 352.7686 177.34036 118.8642 136.80415 -8.5899115 16.025612 90 413400 0 216.32366 -2385129.4 0 -2385129.4 6212906 352.72838 177.35414 118.88846 136.72913 -8.5570462 16.005328 91 413400 0 216.27853 -2385129.4 0 -2385129.4 6212906 352.65125 177.34383 118.84051 136.65677 -8.5519561 16.008524 92 413400 0 216.26666 -2385129.4 0 -2385129.4 6212906 352.64762 177.33048 118.82188 136.67962 -8.5697948 16.022628 93 413400 0 216.28412 -2385129.4 0 -2385129.4 6212906 352.65988 177.33826 118.85423 136.68448 -8.5742074 16.027194 94 413400 0 216.28142 -2385129.4 0 -2385129.4 6212906 352.67659 177.32302 118.84465 136.72246 -8.583399 16.033726 95 413400 0 216.28854 -2385129.4 0 -2385129.4 6212906 352.68224 177.30709 118.87628 136.7423 -8.5585982 16.012024 96 413400 0 216.27464 -2385129.4 0 -2385129.4 6212906 352.69725 177.27356 118.85312 136.79827 -8.5543021 16.00158 97 413400 0 216.28443 -2385129.4 0 -2385129.4 6212906 352.72446 177.28133 118.8475 136.79648 -8.5731986 16.008158 98 413400 0 216.26328 -2385129.4 0 -2385129.4 6212906 352.71932 177.27123 118.79928 136.79106 -8.5594558 15.998736 99 413400 0 216.2113 -2385129.5 0 -2385129.5 6212906 352.67108 177.24799 118.71484 136.75176 -8.5464592 15.988035 100 413400 0 216.18561 -2385129.5 0 -2385129.5 6212906 352.61448 177.23877 118.70357 136.68888 -8.5503375 15.991005 101 413400 0 216.20869 -2385129.5 0 -2385129.5 6212906 352.60859 177.24726 118.77024 136.67178 -8.5540657 16.000139 102 413400 0 216.2186 -2385129.5 0 -2385129.5 6212906 352.62311 177.23965 118.79302 136.70717 -8.566451 16.009402 103 413400 0 216.19916 -2385129.5 0 -2385129.5 6212906 352.62716 177.21192 118.7584 136.75104 -8.5679128 16.007779 104 413400 0 216.19276 -2385129.5 0 -2385129.5 6212906 352.61743 177.20533 118.75551 136.74374 -8.5590039 16.00278 105 413400 0 216.18806 -2385129.5 0 -2385129.5 6212906 352.60001 177.2044 118.75977 136.72227 -8.5582327 16.002259 106 413400 0 216.17496 -2385129.5 0 -2385129.5 6212906 352.59239 177.1931 118.73938 136.72649 -8.5540772 15.999727 107 413400 0 216.15588 -2385129.5 0 -2385129.5 6212906 352.57958 177.18137 118.70669 136.71946 -8.5415556 15.989054 108 413400 0 216.1382 -2385129.5 0 -2385129.5 6212906 352.5691 177.16867 118.67684 136.71726 -8.5352737 15.983295 109 413400 0 216.11654 -2385129.5 0 -2385129.5 6212906 352.5522 177.14221 118.65522 136.72641 -8.5423226 15.989435 110 413400 0 216.1106 -2385129.5 0 -2385129.5 6212906 352.53304 177.12657 118.67218 136.71671 -8.5471279 15.995309 111 413400 0 216.1143 -2385129.5 0 -2385129.5 6212906 352.5306 177.12783 118.68447 136.71103 -8.5436909 15.992957 112 413400 0 216.11348 -2385129.5 0 -2385129.5 6212906 352.54031 177.12466 118.67547 136.72966 -8.5452427 15.99379 113 413400 0 216.11401 -2385129.5 0 -2385129.5 6212906 352.54902 177.12236 118.67067 136.74428 -8.5524201 15.999135 114 413400 0 216.11841 -2385129.5 0 -2385129.5 6212906 352.55387 177.12477 118.67657 136.74655 -8.5591296 16.004082 115 413400 0 216.11745 -2385129.5 0 -2385129.5 6212906 352.54457 177.12558 118.68219 136.73241 -8.5555257 16.001176 116 413400 0 216.10661 -2385129.5 0 -2385129.5 6212906 352.5278 177.11842 118.6736 136.71737 -8.5512217 15.997325 117 413400 0 216.08968 -2385129.5 0 -2385129.5 6212906 352.52784 177.10574 118.63545 136.72607 -8.5507255 15.995638 118 413400 0 216.06987 -2385129.5 0 -2385129.5 6212906 352.52267 177.09201 118.59494 136.72633 -8.5465905 15.990531 119 413400 0 216.05702 -2385129.5 0 -2385129.5 6212906 352.49523 177.0772 118.59863 136.70706 -8.5411222 15.985674 120 413400 0 216.04621 -2385129.5 0 -2385129.5 6212906 352.47544 177.0585 118.60468 136.70624 -8.5442902 15.98854 121 413400 0 216.05041 -2385129.5 0 -2385129.5 6212906 352.4938 177.04991 118.60754 136.73522 -8.5554859 15.998965 122 413400 0 216.06159 -2385129.5 0 -2385129.5 6212906 352.50897 177.05264 118.62316 136.74895 -8.5579033 16.002268 123 413400 0 216.05621 -2385129.5 0 -2385129.5 6212906 352.50238 177.04737 118.61887 136.75191 -8.5560293 16.000324 124 413400 0 216.03431 -2385129.5 0 -2385129.5 6212906 352.4875 177.03222 118.58321 136.75415 -8.562293 16.003873 125 413400 0 216.03185 -2385129.5 0 -2385129.5 6212906 352.45873 177.04501 118.5918 136.69052 -8.5473673 15.992917 126 413400 0 216.01608 -2385129.5 0 -2385129.5 6212906 352.43954 177.0397 118.56899 136.66882 -8.537726 15.98587 127 413400 0 215.99359 -2385129.5 0 -2385129.5 6212906 352.44012 177.0124 118.52824 136.71204 -8.5462818 15.991723 128 413400 0 216.00568 -2385129.5 0 -2385129.5 6212906 352.44426 177.01157 118.56121 136.72014 -8.5498587 15.995152 129 413400 0 216.01504 -2385129.5 0 -2385129.5 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169.08682 110.59974 136.53124 -8.5520256 16.056369 978 413400 0 209.41606 -2385130.4 0 -2385130.4 6212906 348.56249 169.08625 110.59942 136.53199 -8.5524196 16.056569 979 413400 0 209.41549 -2385130.4 0 -2385130.4 6212906 348.56258 169.08519 110.5987 136.53211 -8.552289 16.056242 980 413400 0 209.41489 -2385130.4 0 -2385130.4 6212906 348.56239 169.08443 110.59785 136.53187 -8.5522469 16.056102 981 413400 0 209.41434 -2385130.4 0 -2385130.4 6212906 348.56225 169.08375 110.59701 136.53166 -8.5522543 16.056037 982 413400 0 209.41387 -2385130.4 0 -2385130.4 6212906 348.56228 169.08305 110.59628 136.53203 -8.5522231 16.056 983 413400 0 209.41265 -2385130.4 0 -2385130.4 6212906 348.56202 169.0814 110.59454 136.53281 -8.5522739 16.056189 984 413400 0 209.41219 -2385130.4 0 -2385130.4 6212906 348.56137 169.08101 110.59419 136.5323 -8.552333 16.05645 985 413400 0 209.41221 -2385130.4 0 -2385130.4 6212906 348.56113 169.0812 110.5943 136.53186 -8.5522695 16.056436 986 413400 0 209.41206 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6212906 348.55575 169.0504 110.56137 136.53412 -8.5523738 16.056603 1004 413400 0 209.38909 -2385130.4 0 -2385130.4 6212906 348.55551 169.05026 110.5615 136.53385 -8.5521342 16.056492 1005 413400 0 209.38895 -2385130.4 0 -2385130.4 6212906 348.55543 169.0501 110.56133 136.53404 -8.5522169 16.056508 1006 413400 0 209.38882 -2385130.4 0 -2385130.4 6212906 348.55509 169.04994 110.56143 136.53377 -8.5522199 16.056567 1007 413400 0 209.38866 -2385130.4 0 -2385130.4 6212906 348.55457 169.04985 110.56155 136.53338 -8.5521534 16.0565 1008 413400 0 209.3884 -2385130.4 0 -2385130.4 6212906 348.55418 169.04969 110.56133 136.53336 -8.5521808 16.056486 1009 413400 0 209.38833 -2385130.4 0 -2385130.4 6212906 348.55422 169.0496 110.56117 136.53348 -8.5521983 16.056532 1010 413400 0 209.38818 -2385130.4 0 -2385130.4 6212906 348.55418 169.04944 110.56093 136.53357 -8.5521382 16.056563 1011 413400 0 209.38807 -2385130.4 0 -2385130.4 6212906 348.55402 169.04938 110.56081 136.53344 -8.5520508 16.056525 1012 413400 0 209.3878 -2385130.4 0 -2385130.4 6212906 348.55381 169.04923 110.56036 136.53336 -8.5520185 16.056546 1013 413400 0 209.38754 -2385130.4 0 -2385130.4 6212906 348.55402 169.0489 110.55969 136.53388 -8.5521989 16.056736 1014 413400 0 209.3871 -2385130.4 0 -2385130.4 6212906 348.55374 169.04841 110.55915 136.5339 -8.5521648 16.056729 1015 413400 0 209.38703 -2385130.4 0 -2385130.4 6212906 348.55331 169.04837 110.5594 136.53332 -8.5520253 16.056631 1016 413400 0 209.38696 -2385130.4 0 -2385130.4 6212906 348.55337 169.04826 110.55926 136.53337 -8.5521599 16.056785 1017 413400 0 209.38685 -2385130.4 0 -2385130.4 6212906 348.55336 169.04807 110.55912 136.5333 -8.5521768 16.056762 1018 413400 0 209.38679 -2385130.4 0 -2385130.4 6212906 348.5533 169.04796 110.55911 136.53319 -8.552048 16.056567 1019 413400 0 209.38674 -2385130.4 0 -2385130.4 6212906 348.55358 169.0478 110.55885 136.53359 -8.5522237 16.056701 1020 413400 0 209.38673 -2385130.4 0 -2385130.4 6212906 348.55354 169.04774 110.5589 136.53353 -8.5521753 16.056626 1021 413400 0 209.38669 -2385130.4 0 -2385130.4 6212906 348.55335 169.04766 110.55905 136.53326 -8.5520029 16.056491 1022 413400 0 209.38662 -2385130.4 0 -2385130.4 6212906 348.5535 169.04752 110.55884 136.53348 -8.5520852 16.056595 1023 413400 0 209.38656 -2385130.4 0 -2385130.4 6212906 348.55369 169.04743 110.55856 136.53379 -8.5522258 16.056689 1024 413400 0 209.38653 -2385130.4 0 -2385130.4 6212906 348.5534 169.04746 110.55872 136.53341 -8.552026 16.056479 1025 413400 0 209.38629 -2385130.4 0 -2385130.4 6212906 348.55306 169.04724 110.55857 136.53305 -8.5518184 16.056316 1026 413400 0 209.38552 -2385130.4 0 -2385130.4 6212906 348.55353 169.04614 110.55688 136.53404 -8.5522883 16.056901 1027 413400 0 209.38321 -2385130.4 0 -2385130.4 6212906 348.55281 169.04308 110.55375 136.53416 -8.5523298 16.056937 1028 413400 0 209.37885 -2385130.4 0 -2385130.4 6212906 348.55007 169.0375 110.54897 136.53228 -8.551383 16.055961 1029 413400 0 209.35992 -2385130.4 0 -2385130.4 6212906 348.54471 169.01247 110.52258 136.53346 -8.5520234 16.0566 1030 413400 0 209.34859 -2385130.4 0 -2385130.4 6212906 348.54211 168.99745 110.50621 136.53591 -8.553048 16.057414 1031 413400 0 209.33852 -2385130.4 0 -2385130.4 6212906 348.53784 168.98401 110.4937 136.53525 -8.5515129 16.056536 1032 413400 0 209.32807 -2385130.4 0 -2385130.4 6212906 348.53474 168.96987 110.47961 136.5355 -8.5502623 16.05628 1033 413400 0 209.32485 -2385130.4 0 -2385130.4 6212906 348.53605 168.9654 110.47308 136.5382 -8.5516406 16.057449 1034 413400 0 209.32359 -2385130.4 0 -2385130.4 6212906 348.53631 168.96381 110.47065 136.53912 -8.5524498 16.057481 1035 413400 0 209.32275 -2385130.4 0 -2385130.4 6212906 348.53561 168.96266 110.46997 136.53878 -8.5523246 16.056994 1036 413400 0 209.32219 -2385130.4 0 -2385130.4 6212906 348.53542 168.96173 110.46941 136.5388 -8.5521402 16.057036 1037 413400 0 209.322 -2385130.4 0 -2385130.4 6212906 348.53532 168.96146 110.46922 136.53872 -8.5520435 16.057068 1038 413400 0 209.32193 -2385130.4 0 -2385130.4 6212906 348.53515 168.96139 110.46924 136.53848 -8.5519485 16.057009 1039 413400 0 209.32194 -2385130.4 0 -2385130.4 6212906 348.53517 168.9614 110.46926 136.53849 -8.5520025 16.056995 1040 413400 0 209.32195 -2385130.4 0 -2385130.4 6212906 348.53525 168.96139 110.4692 136.53861 -8.5521018 16.057022 1041 413400 0 209.32189 -2385130.4 0 -2385130.4 6212906 348.53531 168.96131 110.46906 136.53876 -8.5522452 16.057041 1042 413400 0 209.32177 -2385130.4 0 -2385130.4 6212906 348.5352 168.96116 110.46895 136.53871 -8.5523185 16.05702 1043 413400 0 209.32173 -2385130.4 0 -2385130.4 6212906 348.53509 168.96112 110.46899 136.53859 -8.5522495 16.056999 1044 413400 0 209.32162 -2385130.4 0 -2385130.4 6212906 348.53488 168.961 110.46898 136.53837 -8.5521179 16.05697 1045 413400 0 209.32159 -2385130.4 0 -2385130.4 6212906 348.53487 168.96097 110.46894 136.53837 -8.5521088 16.056974 1046 413400 0 209.32159 -2385130.4 0 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16.057041 1055 413400 0 209.32024 -2385130.4 0 -2385130.4 6212906 348.53391 168.95948 110.46735 136.53808 -8.5521613 16.057047 1056 413400 0 209.32026 -2385130.4 0 -2385130.4 6212906 348.53399 168.95945 110.46734 136.53807 -8.5520969 16.057027 1057 413400 0 209.32026 -2385130.4 0 -2385130.4 6212906 348.53414 168.95941 110.46723 136.53821 -8.5521078 16.057035 1058 413400 0 209.32022 -2385130.4 0 -2385130.4 6212906 348.53418 168.95936 110.46712 136.53837 -8.5521948 16.05707 1059 413400 0 209.32021 -2385130.4 0 -2385130.4 6212906 348.53416 168.95934 110.46712 136.53836 -8.552182 16.057064 1060 413400 0 209.32021 -2385130.4 0 -2385130.4 6212906 348.53413 168.95934 110.46717 136.53827 -8.5521229 16.057039 1061 413400 0 209.32019 -2385130.4 0 -2385130.4 6212906 348.53412 168.95931 110.46714 136.53828 -8.5521254 16.057035 1062 413400 0 209.32015 -2385130.4 0 -2385130.4 6212906 348.53414 168.95926 110.46705 136.53835 -8.5521749 16.05706 1063 413400 0 209.31998 -2385130.4 0 -2385130.4 6212906 348.53417 168.95904 110.46673 136.53844 -8.552208 16.05709 1064 413400 0 209.31965 -2385130.4 0 -2385130.4 6212906 348.53421 168.95854 110.4662 136.5384 -8.5520638 16.057036 1065 413400 0 209.3195 -2385130.4 0 -2385130.4 6212906 348.53429 168.95831 110.46589 136.53858 -8.552127 16.057071 1066 413400 0 209.31925 -2385130.4 0 -2385130.4 6212906 348.53431 168.95792 110.46551 136.53877 -8.5521825 16.057095 1067 413400 0 209.31898 -2385130.4 0 -2385130.4 6212906 348.53415 168.95749 110.46531 136.53857 -8.5519766 16.056955 1068 413400 0 209.31792 -2385130.4 0 -2385130.4 6212906 348.53444 168.95585 110.46348 136.5392 -8.5520649 16.056907 1069 413400 0 209.31688 -2385130.4 0 -2385130.4 6212906 348.53478 168.95426 110.46159 136.53999 -8.5522865 16.057026 1070 413400 0 209.31619 -2385130.4 0 -2385130.4 6212906 348.53437 168.95332 110.46089 136.53968 -8.5520582 16.05697 1071 413400 0 209.31466 -2385130.4 0 -2385130.4 6212906 348.53341 168.95139 110.45919 136.53908 -8.551842 16.056843 1072 413400 0 209.31381 -2385130.4 0 -2385130.4 6212906 348.53316 168.95036 110.4579 136.5392 -8.5521026 16.056919 1073 413400 0 209.31371 -2385130.4 0 -2385130.4 6212906 348.53314 168.95024 110.45775 136.53924 -8.5521621 16.056963 1074 413400 0 209.31366 -2385130.4 0 -2385130.4 6212906 348.53307 168.95021 110.45769 136.53928 -8.5522092 16.056961 1075 413400 0 209.31351 -2385130.4 0 -2385130.4 6212906 348.53292 168.9501 110.45751 136.53935 -8.5522491 16.056994 1076 413400 0 209.31334 -2385130.4 0 -2385130.4 6212906 348.53279 168.94988 110.45733 136.53925 -8.5521193 16.057067 1077 413400 0 209.31314 -2385130.4 0 -2385130.4 6212906 348.5326 168.94972 110.45711 136.53919 -8.5520653 16.057089 1078 413400 0 209.3131 -2385130.4 0 -2385130.4 6212906 348.53253 168.94973 110.45704 136.53924 -8.5521418 16.057071 1079 413400 0 209.31306 -2385130.4 0 -2385130.4 6212906 348.53246 168.94972 110.457 136.53918 -8.5521746 16.057091 1080 413400 0 209.31297 -2385130.4 0 -2385130.4 6212906 348.53229 168.94965 110.45696 136.53897 -8.5521547 16.057084 1081 413400 0 209.31285 -2385130.4 0 -2385130.4 6212906 348.5321 168.94955 110.4569 136.53881 -8.5521381 16.05706 1082 413400 0 209.31281 -2385130.4 0 -2385130.4 6212906 348.53208 168.9495 110.45686 136.53885 -8.552139 16.057071 1083 413400 0 209.3128 -2385130.4 0 -2385130.4 6212906 348.53212 168.94944 110.45684 136.53892 -8.5521365 16.057084 1084 413400 0 209.3128 -2385130.4 0 -2385130.4 6212906 348.53215 168.94941 110.45682 136.53896 -8.5521416 16.057091 1085 413400 0 209.31274 -2385130.4 0 -2385130.4 6212906 348.53221 168.94933 110.45669 136.53907 -8.5521699 16.057106 1086 413400 0 209.31265 -2385130.4 0 -2385130.4 6212906 348.53224 168.9492 110.45651 136.53917 -8.5521835 16.057112 1087 413400 0 209.31259 -2385130.4 0 -2385130.4 6212906 348.53218 168.94913 110.45647 136.53912 -8.5521487 16.057097 1088 413400 0 209.31255 -2385130.4 0 -2385130.4 6212906 348.53213 168.94908 110.45644 136.53906 -8.5521252 16.057091 1089 413400 0 209.31247 -2385130.4 0 -2385130.4 6212906 348.53203 168.94901 110.45638 136.53894 -8.5521294 16.057094 1090 413400 0 209.31241 -2385130.4 0 -2385130.4 6212906 348.53193 168.94895 110.45634 136.53884 -8.5521368 16.057092 1091 413400 0 209.31241 -2385130.4 0 -2385130.4 6212906 348.53192 168.94896 110.45635 136.53884 -8.5521401 16.057086 1092 413400 0 209.31241 -2385130.4 0 -2385130.4 6212906 348.53192 168.94896 110.45635 136.53884 -8.5521401 16.057086 Loop time of 2206.76 on 4 procs for 1092 steps with 413400 atoms 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2385117.34782646 -2385130.43925411 -2385130.43925411 Force two-norm initial, final = 10.355987 0.0013397034 Force max component initial, final = 0.57003511 3.0932893e-05 Final line search alpha, max atom move = 0.00390625 1.2083161e-07 Iterations, force evaluations = 1092 4774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2048.9 | 2088.7 | 2133 | 81.8 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 65.596 | 109.75 | 149.43 | 357.0 | 4.97 Output | 1.1901 | 1.2049 | 1.2375 | 1.7 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.092 | | | 0.32 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 41417 ave 42270 max 40564 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 8.06053e+06 ave 8.12786e+06 max 7.99334e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 32242132 Ave neighs/atom = 77.992579 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 74 111 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1092 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 68.98 | 69.21 | 69.43 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 1092 413400 0 209.31241 -2385130.4 0 -2385130.4 6212906 348.53192 168.94896 110.45635 136.53884 -8.5521401 16.057086 1093 413400 0 -50.488457 -2385130.5 0 -2385130.5 6213465.7 61.486875 -81.849775 -131.10247 135.27035 7.0146874 1.8425759 1094 413400 0 -9.5443296 -2385130.5 0 -2385130.5 6213377.2 -38.362475 4.9069695 4.8225164 123.89942 -56.312704 -39.579865 1095 413400 0 5.5574618 -2385130.5 0 -2385130.5 6213344.6 -55.208186 29.90549 41.975081 118.6853 -16.933641 -21.180505 1096 413400 0 -1.5682848 -2385130.6 0 -2385130.6 6213360 -48.803482 17.200699 26.897929 112.16613 25.079307 10.283718 1097 413400 0 -14.514712 -2385130.6 0 -2385130.6 6213387.8 -7.6014615 -17.661043 -18.281632 85.084121 8.4538324 39.812818 1098 413400 0 -3.1154272 -2385130.6 0 -2385130.6 6213363.2 10.40104 -8.6295985 -11.117723 79.35354 -12.576554 9.2383239 1099 413400 0 4.4663197 -2385130.6 0 -2385130.6 6213346.9 16.788676 -0.091357089 -3.2983596 74.625173 14.224982 -4.1432009 1100 413400 0 9.7566683 -2385130.6 0 -2385130.6 6213335.4 14.396259 10.187981 4.6857644 56.050154 6.314906 -42.089863 1101 413400 0 -7.797408 -2385130.6 0 -2385130.6 6213373.1 -17.719068 1.2296202 -6.9027759 18.537258 -20.32831 -12.288967 1102 413400 0 -4.1723449 -2385130.6 0 -2385130.6 6213365.3 -14.555111 4.6706861 -2.63261 13.685622 3.6812686 4.0470254 1103 413400 0 9.0754273 -2385130.6 0 -2385130.6 6213336.7 2.9369008 13.827082 10.462299 8.4093891 5.0741676 4.9032585 1104 413400 0 4.2119479 -2385130.6 0 -2385130.6 6213347.2 -0.12182306 7.4039078 5.3537591 7.0220832 -2.6959968 -0.01351606 1105 413400 0 -1.0372645 -2385130.6 0 -2385130.6 6213358.5 -4.1022985 1.1223511 -0.13184609 6.2825485 -1.5118916 -0.97511514 1106 413400 0 -0.10913811 -2385130.6 0 -2385130.6 6213356.5 -2.6902106 1.7042281 0.65856819 6.0558442 0.98695747 0.26423498 1107 413400 0 2.9119026 -2385130.6 0 -2385130.6 6213350 3.6202603 2.4265883 2.6888591 4.4612036 0.64428088 1.3518189 1108 413400 0 0.8346146 -2385130.6 0 -2385130.6 6213354.5 1.9730078 0.071220367 0.45961558 4.1078943 -0.57219214 0.28008685 1109 413400 0 -1.2286481 -2385130.6 0 -2385130.6 6213358.9 -0.26982857 -1.8255132 -1.5906025 3.8191705 0.79656895 -0.110427 1110 413400 0 -3.3781744 -2385130.6 0 -2385130.6 6213363.6 -3.3304523 -3.1746325 -3.6294384 2.6867963 0.5171536 -1.7567071 1111 413400 0 0.025841433 -2385130.6 0 -2385130.6 6213356.2 -0.72026581 0.88878066 -0.090990551 1.5401909 -0.73584765 -1.0537352 1112 413400 0 0.33180321 -2385130.6 0 -2385130.6 6213355.6 -0.38813651 1.1388238 0.24472238 1.3845701 0.25833692 -0.073451473 1113 413400 0 -0.13439422 -2385130.6 0 -2385130.6 6213356.6 -0.59458249 0.37608832 -0.18468849 1.2108981 -0.071188016 0.36569479 1114 413400 0 -0.13477372 -2385130.6 0 -2385130.6 6213356.6 0.01335606 -0.29556151 -0.12211572 0.85980212 -0.17141051 -0.2879584 1115 413400 0 -0.032355117 -2385130.6 0 -2385130.6 6213356.4 0.21262289 -0.29568601 -0.014002226 0.77510596 0.071365073 -0.1704876 1116 413400 0 0.072301089 -2385130.6 0 -2385130.6 6213356.1 0.26557812 -0.11728032 0.068605467 0.70016802 -0.073981028 0.15004573 1117 413400 0 -0.10079505 -2385130.6 0 -2385130.6 6213356.5 -0.19972886 0.08413217 -0.18678846 0.41164699 0.2019582 0.28544862 1118 413400 0 -0.082704009 -2385130.6 0 -2385130.6 6213356.5 -0.29552716 0.2424849 -0.19506976 0.26682734 -0.056042323 0.035295403 1119 413400 0 0.12266248 -2385130.6 0 -2385130.6 6213356 -0.040257619 0.36016725 0.048077818 0.18963246 0.070044168 -0.086633667 1120 413400 0 0.090514741 -2385130.6 0 -2385130.6 6213356.1 0.022502717 0.1783201 0.070721403 0.10965388 -0.0080773511 -0.10214636 1121 413400 0 0.062425924 -2385130.6 0 -2385130.6 6213356.1 -0.0017583206 0.14534276 0.043693331 0.10829632 0.0011384294 -0.073218249 1122 413400 0 0.062425924 -2385130.6 0 -2385130.6 6213356.1 -0.0017583206 0.14534276 0.043693331 0.10829632 0.0011384294 -0.073218249 Loop time of 95.6123 on 4 procs for 30 steps with 413400 atoms 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2385130.43925409 -2385130.5939042 -2385130.5939042 Force two-norm initial, final = 1623.1207 1.1492733 Force max component initial, final = 1351.534 0.94588457 Final line search alpha, max atom move = 6.4527066e-09 6.1035156e-09 Iterations, force evaluations = 30 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.622 | 88.582 | 92.375 | 32.4 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99649 | 4.8055 | 8.7615 | 139.1 | 5.03 Output | 0.028423 | 0.029154 | 0.031099 | 0.7 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.195 | | | 2.30 Nlocal: 103350 ave 103974 max 102726 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 41416.8 ave 42091 max 40737 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 8.06057e+06 ave 8.10958e+06 max 8.01232e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 32242288 Ave neighs/atom = 77.992956 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:38:26