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 (239.89394 359.61092 72.019062) with tilt (0 -0.41655069 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms reading velocities ... 413400 velocities read_data CPU = 1.403 seconds Changing box ... triclinic box = (0 0 0) to (239.89394 359.61092 72.019062) with tilt (0 -0.41655069 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_500121566391_004#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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 91 136 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 58.82 | 58.86 | 58.89 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 413400 0 186.14854 -2385015.3 0 -2385015.3 6212974.9 341.83911 162.17787 54.428653 123.25663 -14.892652 17.812515 1 413400 0 196.95561 -2385021.6 0 -2385021.6 6212974.9 360.85299 180.07653 49.93733 124.2315 -11.037346 14.121994 2 413400 0 202.25143 -2385023.2 0 -2385023.2 6212974.9 367.42838 185.83496 53.490945 127.16231 -12.92605 15.13995 3 413400 0 200.55066 -2385024.3 0 -2385024.3 6212974.9 363.00014 182.87282 55.779028 124.68251 -13.025059 15.266078 4 413400 0 199.18524 -2385025.2 0 -2385025.2 6212974.9 361.8451 181.37982 54.330802 124.12906 -14.150735 16.735238 5 413400 0 198.94887 -2385026.3 0 -2385026.3 6212974.9 358.97715 180.21135 57.658098 123.37807 -13.304693 16.558459 6 413400 0 199.76592 -2385026.8 0 -2385026.8 6212974.9 359.78747 181.07841 58.431867 124.27154 -13.342808 17.385549 7 413400 0 199.41781 -2385027.2 0 -2385027.2 6212974.9 360.18571 181.01505 57.052676 125.07167 -13.933996 18.061053 8 413400 0 197.20762 -2385027.5 0 -2385027.5 6212974.9 357.1523 178.21824 56.252311 125.7278 -12.867214 17.632704 9 413400 0 196.06171 -2385027.8 0 -2385027.8 6212974.9 355.98692 177.22447 54.973736 126.53389 -13.426175 18.588703 10 413400 0 193.60055 -2385028.1 0 -2385028.1 6212974.9 352.38295 175.01581 53.402882 126.84249 -12.861619 19.197966 11 413400 0 191.9989 -2385028.4 0 -2385028.4 6212974.9 350.1742 172.87868 52.943813 126.47319 -12.030515 19.108577 12 413400 0 192.96735 -2385028.8 0 -2385028.8 6212974.9 352.0333 173.54476 53.323995 126.8032 -12.490138 19.605782 13 413400 0 192.90957 -2385029 0 -2385029 6212974.9 352.09422 172.90957 53.724934 126.56607 -12.268556 19.317221 14 413400 0 193.07609 -2385029.1 0 -2385029.1 6212974.9 352.27005 172.86057 54.097658 126.51398 -12.439886 19.265429 15 413400 0 193.1359 -2385029.2 0 -2385029.2 6212974.9 352.23129 173.15389 54.022526 126.64783 -12.721478 19.614344 16 413400 0 192.21622 -2385029.3 0 -2385029.3 6212974.9 350.80579 172.1068 53.736077 126.72437 -12.977256 19.77817 17 413400 0 191.08099 -2385029.4 0 -2385029.4 6212974.9 349.11007 171.19972 52.933191 126.88577 -12.829298 19.793362 18 413400 0 190.22883 -2385029.4 0 -2385029.4 6212974.9 348.25845 169.99373 52.434309 127.02831 -12.767983 19.505891 19 413400 0 190.04964 -2385029.7 0 -2385029.7 6212974.9 347.72458 169.4823 52.94204 127.38163 -12.678817 19.852744 20 413400 0 189.5032 -2385029.9 0 -2385029.9 6212974.9 347.43891 168.87035 52.200319 127.4768 -12.663049 20.105262 21 413400 0 189.50849 -2385030.1 0 -2385030.1 6212974.9 347.5143 168.62397 52.387195 127.3278 -12.75633 20.07641 22 413400 0 189.62881 -2385030.2 0 -2385030.2 6212974.9 347.3496 168.79376 52.743062 127.36931 -12.953164 20.239987 23 413400 0 189.19964 -2385030.3 0 -2385030.3 6212974.9 347.09612 168.24728 52.255523 127.36377 -12.858986 20.046754 24 413400 0 188.63428 -2385030.3 0 -2385030.3 6212974.9 346.37441 167.50824 52.020191 127.52935 -12.986042 20.106335 25 413400 0 188.18563 -2385030.3 0 -2385030.3 6212974.9 346.00368 166.84173 51.711492 127.5508 -12.937201 19.940114 26 413400 0 187.99302 -2385030.4 0 -2385030.4 6212974.9 346.06151 166.52378 51.393778 127.38634 -12.719373 19.676523 27 413400 0 188.05228 -2385030.4 0 -2385030.4 6212974.9 345.9305 166.73338 51.492969 127.31294 -12.799289 19.91747 28 413400 0 188.13847 -2385030.4 0 -2385030.4 6212974.9 346.0272 166.72944 51.658781 127.29356 -12.749265 19.913648 29 413400 0 188.24828 -2385030.5 0 -2385030.5 6212974.9 346.13396 166.94899 51.661875 127.47141 -12.770502 20.19111 30 413400 0 188.38878 -2385030.5 0 -2385030.5 6212974.9 346.26266 167.0746 51.829072 127.59546 -12.757092 20.338265 31 413400 0 188.32302 -2385030.5 0 -2385030.5 6212974.9 346.10375 166.93975 51.925558 127.56463 -12.711487 20.284873 32 413400 0 188.05808 -2385030.6 0 -2385030.6 6212974.9 345.85129 166.6132 51.709742 127.52237 -12.781973 20.176453 33 413400 0 187.83845 -2385030.6 0 -2385030.6 6212974.9 345.55625 166.39083 51.568284 127.47641 -12.759809 20.152589 34 413400 0 187.50116 -2385030.6 0 -2385030.6 6212974.9 345.21704 166.00987 51.276578 127.45268 -12.914572 20.254394 35 413400 0 186.96453 -2385030.6 0 -2385030.6 6212974.9 344.62456 165.44861 50.82043 127.36669 -12.842465 20.215277 36 413400 0 186.89701 -2385030.6 0 -2385030.6 6212974.9 344.5554 165.36226 50.773381 127.27581 -12.694832 20.034458 37 413400 0 187.32448 -2385030.7 0 -2385030.7 6212974.9 345.07886 165.78466 51.109927 127.33025 -12.764623 20.078399 38 413400 0 187.47452 -2385030.8 0 -2385030.8 6212974.9 345.31578 165.79319 51.314585 127.41216 -12.753269 20.231653 39 413400 0 187.33923 -2385030.8 0 -2385030.8 6212974.9 345.11401 165.76469 51.138998 127.51851 -12.74108 20.328876 40 413400 0 187.08874 -2385030.8 0 -2385030.8 6212974.9 344.80988 165.32956 51.126769 127.62852 -12.850387 20.268568 41 413400 0 186.49273 -2385030.9 0 -2385030.9 6212974.9 343.97446 164.80809 50.69563 127.63145 -12.728425 20.310041 42 413400 0 185.94101 -2385030.9 0 -2385030.9 6212974.9 343.3429 164.28511 50.195037 127.44054 -12.770498 20.335088 43 413400 0 185.57502 -2385030.9 0 -2385030.9 6212974.9 342.91156 163.86736 49.946141 127.26616 -12.856374 20.379738 44 413400 0 185.76795 -2385031 0 -2385031 6212974.9 343.11504 163.87055 50.318253 127.36362 -12.802979 20.339687 45 413400 0 185.7754 -2385031.1 0 -2385031.1 6212974.9 343.30888 163.80155 50.215758 127.52575 -12.777203 20.457541 46 413400 0 185.68345 -2385031.2 0 -2385031.2 6212974.9 343.51709 163.66641 49.86683 127.59349 -12.691354 20.370599 47 413400 0 185.68178 -2385031.2 0 -2385031.2 6212974.9 343.34914 163.70728 49.988919 127.65564 -12.706982 20.502693 48 413400 0 185.72394 -2385031.2 0 -2385031.2 6212974.9 343.36794 163.60716 50.196722 127.65145 -12.776304 20.456651 49 413400 0 185.45555 -2385031.2 0 -2385031.2 6212974.9 343.04486 163.35614 49.965656 127.60816 -12.788499 20.443394 50 413400 0 185.35473 -2385031.3 0 -2385031.3 6212974.9 342.78761 163.27645 50.000125 127.63975 -12.772884 20.47014 51 413400 0 185.09505 -2385031.3 0 -2385031.3 6212974.9 342.50339 162.94839 49.833375 127.62125 -12.86374 20.429119 52 413400 0 185.01284 -2385031.3 0 -2385031.3 6212974.9 342.47476 162.88786 49.675892 127.62668 -12.796872 20.376667 53 413400 0 185.33474 -2385031.3 0 -2385031.3 6212974.9 342.7858 163.20684 50.011582 127.77257 -12.699397 20.494266 54 413400 0 185.56645 -2385031.3 0 -2385031.3 6212974.9 343.12846 163.38723 50.183664 127.82726 -12.705311 20.611216 55 413400 0 185.17703 -2385031.3 0 -2385031.3 6212974.9 342.80607 163.02337 49.701654 127.63539 -12.738208 20.44071 56 413400 0 184.88646 -2385031.4 0 -2385031.4 6212974.9 342.40251 162.65915 49.597728 127.53803 -12.8707 20.321904 57 413400 0 184.92459 -2385031.4 0 -2385031.4 6212974.9 342.35712 162.59621 49.820422 127.65278 -12.996478 20.492067 58 413400 0 184.80014 -2385031.4 0 -2385031.4 6212974.9 342.2446 162.50627 49.649562 127.72527 -12.845028 20.465812 59 413400 0 184.74057 -2385031.4 0 -2385031.4 6212974.9 342.12467 162.51771 49.579328 127.76643 -12.802916 20.494718 60 413400 0 184.30618 -2385031.4 0 -2385031.4 6212974.9 341.61727 161.99458 49.306689 127.73477 -12.759978 20.501805 61 413400 0 182.9083 -2385031.5 0 -2385031.5 6212974.9 340.17463 160.29502 48.255252 127.45358 -12.609519 20.370765 62 413400 0 182.20826 -2385031.6 0 -2385031.6 6212974.9 339.07344 159.80773 47.743622 127.60815 -12.608858 20.612826 63 413400 0 182.47486 -2385031.7 0 -2385031.7 6212974.9 339.7177 159.69427 48.012622 127.83496 -12.99204 20.661032 64 413400 0 182.81083 -2385031.8 0 -2385031.8 6212974.9 340.17636 160.0631 48.193018 128.02168 -13.052862 20.830928 65 413400 0 182.86467 -2385031.9 0 -2385031.9 6212974.9 340.10016 160.19777 48.296083 128.10159 -12.882535 20.957514 66 413400 0 182.38281 -2385032 0 -2385032 6212974.9 339.76112 159.44615 47.941161 127.96902 -12.969094 20.959253 67 413400 0 181.70313 -2385032.1 0 -2385032.1 6212974.9 338.8953 158.87806 47.336042 127.83611 -12.760614 20.845068 68 413400 0 181.22796 -2385032.1 0 -2385032.1 6212974.9 338.29522 158.33654 47.052128 127.79643 -12.708041 20.732383 69 413400 0 181.32159 -2385032.1 0 -2385032.1 6212974.9 338.49851 158.31521 47.151044 127.88061 -12.73346 20.678751 70 413400 0 181.42683 -2385032.1 0 -2385032.1 6212974.9 338.62493 158.47594 47.179624 127.95459 -12.77087 20.73012 71 413400 0 181.53601 -2385032.1 0 -2385032.1 6212974.9 338.76402 158.53718 47.306832 127.96539 -12.808546 20.733425 72 413400 0 181.66543 -2385032.1 0 -2385032.1 6212974.9 338.84675 158.70866 47.440874 128.00594 -12.848042 20.797629 73 413400 0 181.78145 -2385032.1 0 -2385032.1 6212974.9 338.9915 158.79727 47.555572 128.03468 -12.861661 20.794972 74 413400 0 181.77986 -2385032.1 0 -2385032.1 6212974.9 339.04939 158.73286 47.557313 128.07909 -12.979582 20.848556 75 413400 0 181.79637 -2385032.1 0 -2385032.1 6212974.9 339.00081 158.63098 47.757337 128.10178 -13.121268 20.899255 76 413400 0 181.67196 -2385032.1 0 -2385032.1 6212974.9 338.87402 158.43492 47.706954 128.0713 -13.162302 20.849303 77 413400 0 181.52391 -2385032.2 0 -2385032.2 6212974.9 338.55187 158.42835 47.591513 128.11288 -13.088465 20.908225 78 413400 0 181.26923 -2385032.2 0 -2385032.2 6212974.9 338.3766 158.06701 47.364097 128.03852 -13.128028 20.85108 79 413400 0 181.0045 -2385032.2 0 -2385032.2 6212974.9 338.01969 157.89612 47.097697 128.00223 -13.02662 20.824102 80 413400 0 181.09359 -2385032.2 0 -2385032.2 6212974.9 338.01428 158.1335 47.132997 128.03888 -12.892955 20.833474 81 413400 0 181.29879 -2385032.2 0 -2385032.2 6212974.9 338.45512 158.18324 47.258017 127.98574 -12.88876 20.753811 82 413400 0 181.43512 -2385032.2 0 -2385032.2 6212974.9 338.64618 158.2963 47.362881 128.04099 -12.855311 20.766914 83 413400 0 181.40273 -2385032.2 0 -2385032.2 6212974.9 338.55425 158.34573 47.308203 128.09402 -12.86844 20.841296 84 413400 0 181.3133 -2385032.2 0 -2385032.2 6212974.9 338.48223 158.21212 47.245537 128.05295 -12.894379 20.824685 85 413400 0 181.29138 -2385032.2 0 -2385032.2 6212974.9 338.44398 158.16025 47.269929 128.0183 -12.899057 20.803666 86 413400 0 181.17478 -2385032.2 0 -2385032.2 6212974.9 338.25306 158.12716 47.144112 128.05192 -12.876015 20.838186 87 413400 0 180.97678 -2385032.2 0 -2385032.2 6212974.9 338.09818 157.87959 46.952566 128.01888 -12.862927 20.780154 88 413400 0 180.94534 -2385032.3 0 -2385032.3 6212974.9 338.14835 157.72101 46.966659 127.94295 -12.891725 20.718615 89 413400 0 181.07219 -2385032.3 0 -2385032.3 6212974.9 338.13598 157.97001 47.110597 127.9879 -12.917632 20.860918 90 413400 0 181.17495 -2385032.3 0 -2385032.3 6212974.9 338.32145 158.02898 47.174418 128.00057 -12.933898 20.860427 91 413400 0 181.22915 -2385032.3 0 -2385032.3 6212974.9 338.38539 158.1217 47.180358 128.04742 -12.938069 20.893981 92 413400 0 181.30544 -2385032.3 0 -2385032.3 6212974.9 338.47202 158.18532 47.258975 128.05222 -12.893939 20.845429 93 413400 0 181.20966 -2385032.3 0 -2385032.3 6212974.9 338.47368 157.98812 47.167173 127.99489 -12.8957 20.746055 94 413400 0 181.01887 -2385032.3 0 -2385032.3 6212974.9 338.20382 157.84736 47.005425 127.9804 -12.812995 20.717359 95 413400 0 180.93187 -2385032.3 0 -2385032.3 6212974.9 338.0166 157.82824 46.950777 128.00314 -12.817279 20.799511 96 413400 0 180.94169 -2385032.3 0 -2385032.3 6212974.9 338.09805 157.77409 46.952913 127.9835 -12.901513 20.807098 97 413400 0 181.04446 -2385032.3 0 -2385032.3 6212974.9 338.14856 157.93942 47.045412 128.01464 -12.890014 20.845135 98 413400 0 181.13685 -2385032.3 0 -2385032.3 6212974.9 338.27965 157.98789 47.143027 128.03806 -12.891185 20.858646 99 413400 0 181.25987 -2385032.3 0 -2385032.3 6212974.9 338.58205 157.98483 47.212744 128.06761 -12.833636 20.753814 100 413400 0 181.22329 -2385032.3 0 -2385032.3 6212974.9 338.56474 158.00034 47.104783 128.14122 -12.734832 20.774403 101 413400 0 180.87073 -2385032.4 0 -2385032.4 6212974.9 337.95085 157.47649 47.184837 127.99027 -12.936043 21.106296 102 413400 0 180.0881 -2385032.5 0 -2385032.5 6212974.9 337.27304 156.30786 46.683413 127.94562 -13.418074 20.974135 103 413400 0 179.23495 -2385032.6 0 -2385032.6 6212974.9 335.99088 155.76643 45.947548 128.20548 -13.531725 21.429871 104 413400 0 178.80523 -2385032.7 0 -2385032.7 6212974.9 335.45431 155.25759 45.703786 128.33333 -13.185678 21.606929 105 413400 0 178.97138 -2385032.8 0 -2385032.8 6212974.9 336.1553 154.97324 45.785615 128.15851 -13.233883 21.274434 106 413400 0 178.97656 -2385032.9 0 -2385032.9 6212974.9 336.17294 155.09883 45.657903 128.1669 -13.00985 21.072879 107 413400 0 178.85431 -2385032.9 0 -2385032.9 6212974.9 336.10675 154.94662 45.509571 128.12766 -12.795863 20.963411 108 413400 0 178.78829 -2385032.9 0 -2385032.9 6212974.9 336.1252 154.86431 45.375362 128.10438 -13.001078 20.961486 109 413400 0 178.71174 -2385032.9 0 -2385032.9 6212974.9 335.89241 154.96489 45.277926 128.18498 -12.96202 21.043687 110 413400 0 178.63291 -2385033 0 -2385033 6212974.9 335.69958 154.9597 45.23946 128.22188 -12.794434 21.082307 111 413400 0 178.59176 -2385033 0 -2385033 6212974.9 335.75294 154.81377 45.208552 128.16277 -12.802802 21.017501 112 413400 0 178.55383 -2385033 0 -2385033 6212974.9 335.66001 154.81699 45.184505 128.16947 -12.787018 21.015064 113 413400 0 178.48174 -2385033 0 -2385033 6212974.9 335.54388 154.7668 45.134547 128.18603 -12.782373 21.042265 114 413400 0 178.46898 -2385033 0 -2385033 6212974.9 335.57244 154.71932 45.115183 128.16351 -12.828351 21.027282 115 413400 0 178.4896 -2385033 0 -2385033 6212974.9 335.50756 154.83852 45.12273 128.19481 -12.870444 21.056451 116 413400 0 178.49826 -2385033 0 -2385033 6212974.9 335.45423 154.88403 45.156505 128.21929 -12.823048 21.048547 117 413400 0 178.50482 -2385033 0 -2385033 6212974.9 335.56958 154.78448 45.160408 128.17002 -12.831694 20.97555 118 413400 0 178.48933 -2385033 0 -2385033 6212974.9 335.55915 154.78902 45.119816 128.18485 -12.852732 20.996049 119 413400 0 178.41396 -2385033 0 -2385033 6212974.9 335.45395 154.70723 45.080715 128.18881 -12.830121 20.987953 120 413400 0 178.29451 -2385033 0 -2385033 6212974.9 335.28521 154.6097 44.988615 128.16396 -12.851536 20.972745 121 413400 0 178.14307 -2385033 0 -2385033 6212974.9 334.99819 154.59821 44.832811 128.23415 -12.909927 21.003689 122 413400 0 178.00876 -2385033 0 -2385033 6212974.9 334.89405 154.38832 44.743907 128.22315 -12.89565 20.901929 123 413400 0 178.07693 -2385033 0 -2385033 6212974.9 335.08285 154.33624 44.811709 128.16883 -12.861217 20.850347 124 413400 0 178.26013 -2385033 0 -2385033 6212974.9 335.33346 154.50648 44.940436 128.24248 -12.869079 20.907411 125 413400 0 178.34391 -2385033 0 -2385033 6212974.9 335.49388 154.49872 45.039113 128.21146 -12.873501 20.886151 126 413400 0 178.40334 -2385033 0 -2385033 6212974.9 335.50727 154.60282 45.099935 128.24324 -12.892768 20.933649 127 413400 0 178.3773 -2385033 0 -2385033 6212974.9 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413400 0 168.0661 -2385034.9 0 -2385034.9 6212974.9 326.64167 140.99303 36.563605 129.03305 -13.019457 20.892113 1317 413400 0 168.06646 -2385034.9 0 -2385034.9 6212974.9 326.64229 140.99287 36.564233 129.0328 -13.018553 20.891699 1318 413400 0 168.06664 -2385034.9 0 -2385034.9 6212974.9 326.64228 140.9934 36.564231 129.03311 -13.018492 20.892584 1319 413400 0 168.06658 -2385034.9 0 -2385034.9 6212974.9 326.64207 140.99374 36.563931 129.03341 -13.018957 20.892701 1320 413400 0 168.0666 -2385034.9 0 -2385034.9 6212974.9 326.64257 140.99313 36.564104 129.03314 -13.018916 20.891738 1321 413400 0 168.06621 -2385034.9 0 -2385034.9 6212974.9 326.64232 140.99261 36.563694 129.03314 -13.0194 20.891694 1322 413400 0 168.06613 -2385034.9 0 -2385034.9 6212974.9 326.64188 140.99272 36.563776 129.03326 -13.018726 20.891956 1323 413400 0 168.06533 -2385034.9 0 -2385034.9 6212974.9 326.64101 140.99196 36.563013 129.03338 -13.019407 20.893248 1324 413400 0 168.06479 -2385034.9 0 -2385034.9 6212974.9 326.63947 140.99204 36.562873 129.03435 -13.018308 20.894322 1325 413400 0 168.06488 -2385034.9 0 -2385034.9 6212974.9 326.64047 140.99116 36.563017 129.03475 -13.018432 20.8928 1326 413400 0 168.06354 -2385034.9 0 -2385034.9 6212974.9 326.64097 140.98795 36.561716 129.03414 -13.021083 20.892086 1327 413400 0 168.0621 -2385034.9 0 -2385034.9 6212974.9 326.64191 140.98368 36.560724 129.03338 -13.022312 20.888153 1328 413400 0 168.06258 -2385034.9 0 -2385034.9 6212974.9 326.64044 140.98671 36.560604 129.03514 -13.019594 20.889033 1329 413400 0 168.06031 -2385034.9 0 -2385034.9 6212974.9 326.63653 140.98615 36.558242 129.03535 -13.020198 20.894635 1330 413400 0 168.05965 -2385034.9 0 -2385034.9 6212974.9 326.63478 140.98623 36.557927 129.03539 -13.018437 20.896139 1331 413400 0 168.0602 -2385034.9 0 -2385034.9 6212974.9 326.63584 140.98637 36.558402 129.0356 -13.01748 20.894238 1332 413400 0 168.0595 -2385034.9 0 -2385034.9 6212974.9 326.6377 140.9835 36.557298 129.03508 -13.020462 20.892555 1333 413400 0 168.05973 -2385034.9 0 -2385034.9 6212974.9 326.63916 140.98228 36.557741 129.03453 -13.020252 20.890014 1334 413400 0 168.05969 -2385034.9 0 -2385034.9 6212974.9 326.63862 140.983 36.557456 129.03486 -13.019615 20.890668 1335 413400 0 168.05959 -2385034.9 0 -2385034.9 6212974.9 326.6383 140.98315 36.557315 129.03491 -13.019696 20.891419 1336 413400 0 168.05973 -2385034.9 0 -2385034.9 6212974.9 326.63777 140.98391 36.557525 129.03513 -13.018887 20.891922 1337 413400 0 168.05956 -2385034.9 0 -2385034.9 6212974.9 326.63754 140.98386 36.55729 129.03518 -13.019158 20.892628 1338 413400 0 168.06027 -2385034.9 0 -2385034.9 6212974.9 326.63784 140.9847 36.558271 129.03559 -13.017614 20.892869 1339 413400 0 168.05951 -2385034.9 0 -2385034.9 6212974.9 326.63754 140.98398 36.557027 129.03634 -13.018866 20.894162 1340 413400 0 168.05892 -2385034.9 0 -2385034.9 6212974.9 326.63925 140.98097 36.556546 129.036 -13.018973 20.891451 1341 413400 0 168.057 -2385034.9 0 -2385034.9 6212974.9 326.63657 140.98057 36.553868 129.03708 -13.019601 20.892955 1342 413400 0 168.05435 -2385034.9 0 -2385034.9 6212974.9 326.63657 140.97477 36.551705 129.03619 -13.015396 20.890587 1343 413400 0 168.04985 -2385034.9 0 -2385034.9 6212974.9 326.63324 140.96925 36.547044 129.03653 -13.012847 20.891116 1344 413400 0 168.04588 -2385034.9 0 -2385034.9 6212974.9 326.62712 140.96876 36.541753 129.03898 -13.016085 20.895829 1345 413400 0 168.04514 -2385034.9 0 -2385034.9 6212974.9 326.6335 140.96069 36.541229 129.03903 -13.020947 20.887791 1346 413400 0 168.04117 -2385034.9 0 -2385034.9 6212974.9 326.63559 140.94961 36.538297 129.03744 -13.022384 20.884508 1347 413400 0 168.04118 -2385034.9 0 -2385034.9 6212974.9 326.62705 140.958 36.538477 129.04099 -13.017651 20.891267 1348 413400 0 168.04093 -2385034.9 0 -2385034.9 6212974.9 326.6269 140.95789 36.538015 129.04136 -13.018142 20.893431 1349 413400 0 168.03855 -2385034.9 0 -2385034.9 6212974.9 326.62348 140.95578 36.536402 129.0413 -13.017315 20.893495 1350 413400 0 168.03846 -2385034.9 0 -2385034.9 6212974.9 326.62494 140.95417 36.536268 129.04106 -13.018843 20.89165 1351 413400 0 168.03804 -2385034.9 0 -2385034.9 6212974.9 326.6255 140.95282 36.535784 129.04094 -13.020326 20.891197 1352 413400 0 168.03728 -2385034.9 0 -2385034.9 6212974.9 326.62453 140.95183 36.535471 129.04101 -13.020273 20.891248 1353 413400 0 168.03725 -2385034.9 0 -2385034.9 6212974.9 326.6239 140.9522 36.535653 129.04118 -13.019386 20.89178 1354 413400 0 168.03734 -2385034.9 0 -2385034.9 6212974.9 326.62385 140.95259 36.53557 129.04138 -13.019492 20.892588 1355 413400 0 168.0377 -2385034.9 0 -2385034.9 6212974.9 326.62344 140.9537 36.535968 129.04167 -13.018639 20.892825 1356 413400 0 168.03784 -2385034.9 0 -2385034.9 6212974.9 326.62365 140.95381 36.536063 129.04172 -13.018665 20.892472 1357 413400 0 168.0378 -2385034.9 0 -2385034.9 6212974.9 326.62445 140.95303 36.535904 129.04153 -13.019353 20.892083 1358 413400 0 168.03721 -2385034.9 0 -2385034.9 6212974.9 326.62465 140.95158 36.535402 129.04121 -13.019811 20.89124 1359 413400 0 168.03619 -2385034.9 0 -2385034.9 6212974.9 326.6243 140.94981 36.534475 129.04082 -13.020165 20.890876 1360 413400 0 168.03624 -2385034.9 0 -2385034.9 6212974.9 326.62396 140.95045 36.534313 129.04098 -13.01979 20.89189 1361 413400 0 168.03664 -2385034.9 0 -2385034.9 6212974.9 326.62237 140.95287 36.534661 129.04163 -13.01821 20.892936 1362 413400 0 168.03711 -2385034.9 0 -2385034.9 6212974.9 326.62155 140.95481 36.534989 129.04237 -13.017254 20.89307 1363 413400 0 168.03782 -2385034.9 0 -2385034.9 6212974.9 326.62448 140.95348 36.53549 129.04211 -13.018583 20.891745 1364 413400 0 168.03697 -2385034.9 0 -2385034.9 6212974.9 326.62362 140.95242 36.534864 129.0421 -13.019011 20.891739 1365 413400 0 168.03615 -2385034.9 0 -2385034.9 6212974.9 326.62427 140.94993 36.534243 129.04151 -13.019636 20.891344 1366 413400 0 168.0357 -2385034.9 0 -2385034.9 6212974.9 326.6234 140.95011 36.533602 129.04164 -13.019605 20.89301 1367 413400 0 168.0346 -2385034.9 0 -2385034.9 6212974.9 326.62049 140.9504 36.532914 129.04179 -13.018144 20.893201 1368 413400 0 168.03436 -2385034.9 0 -2385034.9 6212974.9 326.62137 140.94902 36.532701 129.04153 -13.018714 20.890821 1369 413400 0 168.03563 -2385034.9 0 -2385034.9 6212974.9 326.62248 140.9509 36.533493 129.04231 -13.019531 20.891983 1370 413400 0 168.03515 -2385034.9 0 -2385034.9 6212974.9 326.62297 140.94903 36.533441 129.04192 -13.019281 20.891604 1371 413400 0 168.03535 -2385034.9 0 -2385034.9 6212974.9 326.62187 140.9505 36.533687 129.04263 -13.018571 20.893212 1372 413400 0 168.03565 -2385034.9 0 -2385034.9 6212974.9 326.62199 140.95106 36.533903 129.04301 -13.018499 20.894288 1373 413400 0 168.03558 -2385034.9 0 -2385034.9 6212974.9 326.62481 140.94821 36.5337 129.04222 -13.019785 20.893077 1374 413400 0 168.03339 -2385034.9 0 -2385034.9 6212974.9 326.62294 140.94547 36.531756 129.04185 -13.019864 20.889404 1375 413400 0 168.03263 -2385034.9 0 -2385034.9 6212974.9 326.61703 140.95069 36.530184 129.04417 -13.018627 20.892345 1376 413400 0 168.03005 -2385034.9 0 -2385034.9 6212974.9 326.61367 140.94929 36.527195 129.04475 -13.017139 20.894692 1377 413400 0 168.026 -2385034.9 0 -2385034.9 6212974.9 326.61743 140.93572 36.524871 129.04151 -13.016735 20.892143 1378 413400 0 168.02352 -2385034.9 0 -2385034.9 6212974.9 326.61593 140.93169 36.522946 129.04271 -13.01779 20.893195 1379 413400 0 168.02565 -2385034.9 0 -2385034.9 6212974.9 326.61718 140.93701 36.522771 129.04621 -13.021878 20.892904 1380 413400 0 168.02483 -2385034.9 0 -2385034.9 6212974.9 326.61902 140.93318 36.522296 129.0453 -13.021516 20.890663 1381 413400 0 168.02389 -2385034.9 0 -2385034.9 6212974.9 326.61723 140.93232 36.522106 129.04488 -13.019538 20.891337 1382 413400 0 168.02429 -2385034.9 0 -2385034.9 6212974.9 326.61614 140.93443 36.522291 129.04546 -13.019184 20.892424 1383 413400 0 168.02356 -2385034.9 0 -2385034.9 6212974.9 326.61574 140.93303 36.521921 129.045 -13.018565 20.89182 1384 413400 0 168.02368 -2385034.9 0 -2385034.9 6212974.9 326.61444 140.93462 36.521988 129.0456 -13.018304 20.892187 1385 413400 0 168.02389 -2385034.9 0 -2385034.9 6212974.9 326.61531 140.93424 36.522106 129.04561 -13.019368 20.892025 1386 413400 0 168.02325 -2385034.9 0 -2385034.9 6212974.9 326.61476 140.9331 36.521896 129.0454 -13.018772 20.891934 1387 413400 0 168.02391 -2385034.9 0 -2385034.9 6212974.9 326.61595 140.93374 36.522052 129.0458 -13.020132 20.892875 1388 413400 0 168.02404 -2385034.9 0 -2385034.9 6212974.9 326.61627 140.93375 36.522088 129.04588 -13.020434 20.893105 1389 413400 0 168.02331 -2385034.9 0 -2385034.9 6212974.9 326.6153 140.93275 36.521887 129.04551 -13.019251 20.892378 1390 413400 0 168.02289 -2385034.9 0 -2385034.9 6212974.9 326.61459 140.93253 36.521555 129.04541 -13.018883 20.892076 1391 413400 0 168.02448 -2385034.9 0 -2385034.9 6212974.9 326.61629 140.93492 36.522213 129.04606 -13.020279 20.892463 1392 413400 0 168.02448 -2385034.9 0 -2385034.9 6212974.9 326.61629 140.93492 36.522213 129.04606 -13.020279 20.892463 Loop time of 10652.9 on 4 procs for 1392 steps with 413400 atoms 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2385015.31987223 -2385034.93528728 -2385034.93528728 Force two-norm initial, final = 19.111088 0.0060933509 Force max component initial, final = 1.2111732 0.00036728392 Final line search alpha, max atom move = 0.0009765625 3.586757e-07 Iterations, force evaluations = 1392 6740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10437 | 10475 | 10516 | 30.6 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 124.61 | 165.47 | 202.91 | 242.2 | 1.55 Output | 1.5988 | 1.6091 | 1.6385 | 1.3 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 10.85 | | | 0.10 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 32097.5 ave 32945 max 31251 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: 4.34074e+06 ave 4.37684e+06 max 4.30466e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 17362956 Ave neighs/atom = 42.000377 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 91 136 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1392 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) = 58.83 | 58.86 | 58.89 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 1392 413400 0 168.02448 -2385034.9 0 -2385034.9 6212974.9 326.61629 140.93492 36.522213 129.04606 -13.020279 20.892463 1393 413400 0 -50.431332 -2385035 0 -2385035 6213454.4 71.424297 -70.004371 -152.71392 131.39603 12.721806 2.2525597 1394 413400 0 -16.673943 -2385035 0 -2385035 6213380 25.254391 -20.384398 -54.891823 133.58176 -45.129494 -33.404667 1395 413400 0 9.7212092 -2385035 0 -2385035 6213322 13.747181 13.108212 2.3082348 132.2741 1.5731292 -4.5881704 1396 413400 0 -78.367326 -2385035.1 0 -2385035.1 6213515.2 -73.2891 -80.957857 -80.855021 92.298776 -10.798352 34.432712 1397 413400 0 -10.685035 -2385035.1 0 -2385035.1 6213366.4 -5.0342392 -17.450745 -9.5701209 52.532076 1.1894232 15.025672 1398 413400 0 0.64201258 -2385035.1 0 -2385035.1 6213341.5 5.6407099 -4.612749 0.8980769 50.819855 -4.9499412 -1.699391 1399 413400 0 3.160034 -2385035.1 0 -2385035.1 6213336 7.2736172 -0.26316761 2.4696523 48.301431 5.4181593 -1.1918947 1400 413400 0 -8.0833111 -2385035.1 0 -2385035.1 6213360.6 -9.4155502 0.53174994 -15.366133 28.079902 -20.427193 -10.308208 1401 413400 0 -12.229608 -2385035.1 0 -2385035.1 6213369.6 -18.449662 6.4915076 -24.730669 7.8862606 -11.368661 -1.5601337 1402 413400 0 -6.5109971 -2385035.1 0 -2385035.1 6213357.1 -12.087238 10.358374 -17.804128 7.8245173 -1.1350503 1.9935433 1403 413400 0 3.1918619 -2385035.1 0 -2385035.1 6213335.8 -0.39941978 14.729783 -4.7547775 7.6239237 1.3720852 -0.097505254 1404 413400 0 -0.73255067 -2385035.1 0 -2385035.1 6213344.4 -2.5379361 6.0075789 -5.6672948 7.3161442 -2.5351801 -1.4284832 1405 413400 0 -2.2061935 -2385035.1 0 -2385035.1 6213347.6 -2.1216384 -0.7788252 -3.718117 6.8329771 2.6544658 1.9035741 1406 413400 0 -1.786405 -2385035.1 0 -2385035.1 6213346.7 -0.67509906 -3.2625012 -1.4216146 6.4817203 2.401688 1.8431125 1407 413400 0 -0.79935798 -2385035.1 0 -2385035.1 6213344.5 0.23517431 -2.1038785 -0.52936974 6.3728733 -0.35286723 0.11226134 1408 413400 0 4.6869819 -2385035.1 0 -2385035.1 6213332.5 4.7863373 5.1239046 4.1507036 5.1378915 0.7714553 -1.0618803 1409 413400 0 3.286671 -2385035.1 0 -2385035.1 6213335.5 1.8920108 6.4777035 1.4902987 2.651792 -0.089420947 -1.5467906 1410 413400 0 -0.29493556 -2385035.1 0 -2385035.1 6213343.4 -1.3840826 2.2493728 -1.7500969 2.4828091 0.45943754 0.16945288 1411 413400 0 -0.44186117 -2385035.1 0 -2385035.1 6213343.7 -1.2030938 1.4296366 -1.5521264 2.3779478 -0.45967472 -0.056659118 1412 413400 0 0.42022892 -2385035.1 0 -2385035.1 6213341.8 0.41374716 0.7022667 0.14467292 2.1045654 0.62954629 0.40351889 1413 413400 0 0.49232327 -2385035.1 0 -2385035.1 6213341.7 0.81183802 0.091677058 0.57345474 1.9516483 0.22405397 0.10297202 1414 413400 0 -0.13505604 -2385035.1 0 -2385035.1 6213343.1 0.12893439 -0.42783036 -0.10627215 1.8742203 -0.34718127 -0.18051674 1415 413400 0 -1.3276008 -2385035.1 0 -2385035.1 6213345.7 -1.2778122 -1.2299505 -1.4750397 1.5634987 -0.18420446 -0.058781141 1416 413400 0 -0.39291034 -2385035.1 0 -2385035.1 6213343.6 -0.41065789 -0.18287074 -0.58520238 1.4085637 0.23806447 0.14206065 1417 413400 0 0.20023278 -2385035.1 0 -2385035.1 6213342.3 0.18926719 0.39105545 0.020375703 1.3315591 -0.14459007 -0.078050459 1418 413400 0 1.3661348 -2385035.1 0 -2385035.1 6213339.8 1.4945218 1.1953235 1.408559 0.71197939 0.22938782 0.049910944 1419 413400 0 0.4339141 -2385035.1 0 -2385035.1 6213341.8 0.6687068 -0.025603197 0.65863871 0.091788402 -0.081573103 -0.085827009 1420 413400 0 -0.10413655 -2385035.1 0 -2385035.1 6213343 0.069088042 -0.44268569 0.061187988 0.087738152 0.1348859 0.074755435 1421 413400 0 -0.44935153 -2385035.1 0 -2385035.1 6213343.7 -0.37563315 -0.58715965 -0.38526179 0.080862947 -0.025539963 0.027815797 1422 413400 0 -0.21283992 -2385035.1 0 -2385035.1 6213343.2 -0.20178458 -0.22498746 -0.21174771 0.075422739 -0.066854061 -0.0083639809 1423 413400 0 -0.080658436 -2385035.1 0 -2385035.1 6213342.9 -0.070914666 -0.091173838 -0.079886804 0.074014948 0.01297794 0.018922164 1424 413400 0 0.1027051 -2385035.1 0 -2385035.1 6213342.5 0.10997406 0.097215712 0.10092553 0.068966879 -0.052972494 -0.039993076 1425 413400 0 0.1027051 -2385035.1 0 -2385035.1 6213342.5 0.10997406 0.097215712 0.10092553 0.068966879 -0.052972494 -0.039993076 Loop time of 365.469 on 4 procs for 33 steps with 413400 atoms 99.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2385034.93528727 -2385035.09584095 -2385035.09584095 Force two-norm initial, final = 1473.3493 1.3528286 Force max component initial, final = 1266.5638 1.0258722 Final line search alpha, max atom move = 5.9495869e-09 6.1035156e-09 Iterations, force evaluations = 33 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 357.78 | 359.97 | 362.19 | 11.1 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.102 | 3.3117 | 5.5076 | 115.7 | 0.91 Output | 0.027612 | 0.027832 | 0.028419 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.155 | | | 0.59 Nlocal: 103350 ave 103974 max 102700 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 32114.5 ave 32940 max 31296 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: 4.34078e+06 ave 4.36701e+06 max 4.3135e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 17363112 Ave neighs/atom = 42.000755 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 3:03:43