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 (163.24328 244.43207 49.892683) with tilt (0 -0.42437359 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms reading velocities ... 132192 velocities read_data CPU = 4.632 seconds Changing box ... triclinic box = (0 0 0) to (163.24328 244.43207 49.892683) with tilt (0 -0.42437359 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_601539325066_000#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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 40 60 13 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) = 65.58 | 65.58 | 65.58 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 132192 0 770.38181 -762647.35 0 -762647.35 1990812.5 920.84077 627.72262 762.58205 178.46186 -6.0646809 -1.8966999 1 132192 0 760.66805 -762648.08 0 -762648.08 1990812.5 913.09672 619.05055 749.85688 178.40588 -6.0576512 -1.7206682 2 132192 0 754.40136 -762648.65 0 -762648.65 1990812.5 905.66214 611.6406 745.90133 177.64769 -6.0711486 -1.484969 3 132192 0 754.65261 -762649.19 0 -762649.19 1990812.5 906.95264 609.00773 747.99745 178.69053 -6.432384 -0.78289311 4 132192 0 756.38433 -762649.64 0 -762649.64 1990812.5 910.98387 607.81211 750.35701 180.24001 -6.6883226 -0.23119988 5 132192 0 754.68912 -762650.03 0 -762650.03 1990812.5 910.39287 604.9756 748.69891 180.75359 -6.5931055 -0.21234412 6 132192 0 754.7067 -762650.27 0 -762650.27 1990812.5 912.25749 603.66087 748.20174 181.2575 -6.660949 -0.066508749 7 132192 0 757.01481 -762650.43 0 -762650.43 1990812.5 916.38089 602.57877 752.08476 181.3015 -6.7066675 0.24294372 8 132192 0 757.36154 -762650.66 0 -762650.66 1990812.5 922.04697 597.94547 752.0922 181.74661 -6.7289806 0.76888163 9 132192 0 753.78511 -762650.9 0 -762650.9 1990812.5 921.20749 592.97233 747.1755 181.85851 -6.6593081 0.96036105 10 132192 0 751.38101 -762651.06 0 -762651.06 1990812.5 920.70597 588.01013 745.42693 181.10053 -6.505043 1.3005511 11 132192 0 748.09632 -762651.29 0 -762651.29 1990812.5 922.00068 580.98714 741.30115 180.5039 -6.3169397 1.9390635 12 132192 0 748.86009 -762651.49 0 -762651.49 1990812.5 927.29509 578.01357 741.27161 180.65334 -6.0890613 2.5064745 13 132192 0 752.73446 -762651.82 0 -762651.82 1990812.5 942.37987 570.386 745.43751 180.75989 -5.1150901 3.9540328 14 132192 0 752.36037 -762652.3 0 -762652.3 1990812.5 954.65944 559.44152 742.98014 181.83454 -3.9855306 5.3700754 15 132192 0 747.83918 -762652.68 0 -762652.68 1990812.5 953.80278 552.83649 736.87826 182.19434 -3.5719649 5.8240184 16 132192 0 746.59413 -762652.84 0 -762652.84 1990812.5 953.4497 550.08618 736.24651 181.87703 -3.2967562 6.103813 17 132192 0 745.1813 -762652.93 0 -762652.93 1990812.5 953.85675 547.50388 734.18328 182.02223 -3.0008669 6.4004542 18 132192 0 743.41681 -762653.09 0 -762653.09 1990812.5 958.66224 539.71461 731.87358 182.22857 -1.6987846 7.5622986 19 132192 0 741.54614 -762653.36 0 -762653.36 1990812.5 971.1601 526.35875 727.11956 184.68561 0.67282712 9.934219 20 132192 0 741.1856 -762653.59 0 -762653.59 1990812.5 974.29514 523.47809 725.78358 185.65818 1.0504399 10.335442 21 132192 0 742.65618 -762653.88 0 -762653.88 1990812.5 979.74091 520.70938 727.51825 186.27826 1.4228209 10.432236 22 132192 0 743.12215 -762653.96 0 -762653.96 1990812.5 983.61219 518.95466 726.79961 187.25207 1.6401425 10.434802 23 132192 0 743.30721 -762654.15 0 -762654.15 1990812.5 993.18804 512.34928 724.38431 189.74261 2.1662515 10.222261 24 132192 0 744.51585 -762654.41 0 -762654.41 1990812.5 1005.863 504.01259 723.67199 193.30525 2.7645491 9.7404824 25 132192 0 745.10901 -762654.56 0 -762654.56 1990812.5 1013.5793 499.34614 722.40154 196.02425 2.946451 9.430552 26 132192 0 743.98687 -762654.69 0 -762654.69 1990812.5 1013.7334 497.59466 720.63251 196.15284 2.9184321 9.606153 27 132192 0 743.9451 -762654.78 0 -762654.78 1990812.5 1014.7846 496.08266 720.96802 195.85193 3.006813 9.8177228 28 132192 0 744.12785 -762654.82 0 -762654.82 1990812.5 1015.6115 495.29814 721.47391 195.82871 3.0428579 9.8995405 29 132192 0 743.59129 -762654.88 0 -762654.88 1990812.5 1019.1064 491.69018 719.97727 196.46979 3.1746739 10.166749 30 132192 0 744.09771 -762654.97 0 -762654.97 1990812.5 1027.6365 484.95469 719.70192 197.62192 3.4826463 10.636074 31 132192 0 745.15153 -762655.05 0 -762655.05 1990812.5 1035.4274 480.0836 719.94354 198.8431 3.5815182 10.726628 32 132192 0 748.19073 -762655.27 0 -762655.27 1990812.5 1059.7879 465.5294 719.25493 203.90464 3.9115523 10.537248 33 132192 0 749.66539 -762655.47 0 -762655.47 1990812.5 1072.8069 457.6638 718.5255 207.26862 4.2471553 10.312102 34 132192 0 750.75984 -762655.68 0 -762655.68 1990812.5 1082.8281 451.88634 717.56507 210.51732 4.4879512 9.907289 35 132192 0 751.65746 -762655.75 0 -762655.75 1990812.5 1088.3125 449.10399 717.55592 212.30554 4.6035818 9.6226966 36 132192 0 751.13668 -762655.83 0 -762655.83 1990812.5 1087.8904 448.1432 717.37643 212.22494 4.5889516 9.5564775 37 132192 0 750.90217 -762655.86 0 -762655.86 1990812.5 1087.8247 447.57186 717.30995 212.2698 4.4945235 9.4495428 38 132192 0 750.9406 -762655.87 0 -762655.87 1990812.5 1088.0713 447.32489 717.42567 212.30801 4.465407 9.3681163 39 132192 0 750.95967 -762655.9 0 -762655.9 1990812.5 1088.7578 446.78139 717.33979 212.4801 4.4212515 9.2307132 40 132192 0 750.92498 -762655.92 0 -762655.92 1990812.5 1089.8506 445.8564 717.06788 212.89557 4.2888276 9.0059089 41 132192 0 751.08403 -762655.95 0 -762655.95 1990812.5 1091.8394 444.00836 717.40433 213.3744 4.0418441 8.6144091 42 132192 0 751.05381 -762655.97 0 -762655.97 1990812.5 1093.7512 442.22517 717.18503 213.90855 3.8115736 8.3412433 43 132192 0 750.91207 -762655.99 0 -762655.99 1990812.5 1094.1728 441.80271 716.76071 213.97369 3.826582 8.4141325 44 132192 0 751.12211 -762656.01 0 -762656.01 1990812.5 1095.023 441.26343 717.07992 213.75999 3.9447611 8.6248639 45 132192 0 751.26451 -762656.04 0 -762656.04 1990812.5 1097.1872 439.90724 716.69913 213.75694 4.1284586 9.1783224 46 132192 0 751.11333 -762656.06 0 -762656.06 1990812.5 1098.0355 439.02581 716.27867 213.9097 4.1747648 9.3999732 47 132192 0 751.04634 -762656.07 0 -762656.07 1990812.5 1098.4791 438.29028 716.36964 214.09239 4.2352876 9.4076886 48 132192 0 750.99428 -762656.08 0 -762656.08 1990812.5 1098.9247 437.83898 716.21919 214.31245 4.2594248 9.3884586 49 132192 0 750.944 -762656.09 0 -762656.09 1990812.5 1099.0308 437.75894 716.04228 214.36036 4.2476389 9.3671362 50 132192 0 751.12445 -762656.1 0 -762656.1 1990812.5 1099.5646 437.60726 716.20145 214.38973 4.2495617 9.293629 51 132192 0 751.15759 -762656.11 0 -762656.11 1990812.5 1100.0796 437.18319 716.20995 214.53562 4.2324965 9.1912864 52 132192 0 751.24071 -762656.13 0 -762656.13 1990812.5 1101.6349 435.85932 716.22794 214.99418 4.2040279 8.9050411 53 132192 0 751.38923 -762656.15 0 -762656.15 1990812.5 1103.1863 434.82393 716.1575 215.35091 4.1828575 8.7595893 54 132192 0 751.74629 -762656.19 0 -762656.19 1990812.5 1106.3455 432.8806 716.0128 216.09591 4.1571144 8.5561519 55 132192 0 752.81604 -762656.27 0 -762656.27 1990812.5 1115.3139 426.79449 716.3397 217.80834 4.163368 8.245632 56 132192 0 757.34941 -762656.45 0 -762656.45 1990812.5 1149.6676 405.52235 716.85829 225.70117 4.1786232 7.2387872 57 132192 0 758.21715 -762656.56 0 -762656.56 1990812.5 1159.0434 399.29765 716.31046 228.27208 4.2292897 7.0560196 58 132192 0 757.67751 -762656.63 0 -762656.63 1990812.5 1158.5992 398.55677 715.87658 228.05967 4.3171648 7.2262569 59 132192 0 757.25184 -762656.66 0 -762656.66 1990812.5 1158.5234 397.84269 715.38942 227.92358 4.4345305 7.5459975 60 132192 0 756.89987 -762656.68 0 -762656.68 1990812.5 1158.4876 397.16101 715.05098 227.68672 4.5391789 7.9197509 61 132192 0 756.86885 -762656.7 0 -762656.7 1990812.5 1158.4553 397.10924 715.04203 227.6265 4.5462765 7.938499 62 132192 0 756.95846 -762656.71 0 -762656.71 1990812.5 1158.7767 397.11383 714.98488 227.65775 4.5552003 8.0194105 63 132192 0 757.07882 -762656.71 0 -762656.71 1990812.5 1159.0642 397.11637 715.05589 227.62061 4.5652051 8.0862365 64 132192 0 757.18397 -762656.72 0 -762656.72 1990812.5 1159.4639 396.96931 715.11871 227.49805 4.5821032 8.2129221 65 132192 0 756.98735 -762656.72 0 -762656.72 1990812.5 1159.5275 396.64007 714.79447 227.38923 4.5695066 8.309149 66 132192 0 757.0267 -762656.73 0 -762656.73 1990812.5 1159.922 396.32491 714.83319 227.23383 4.5688836 8.3862829 67 132192 0 757.0621 -762656.73 0 -762656.73 1990812.5 1160.3487 396.07337 714.76424 227.17072 4.5649449 8.439265 68 132192 0 756.96651 -762656.74 0 -762656.74 1990812.5 1160.3573 395.98681 714.55544 227.22304 4.5665005 8.4204031 69 132192 0 757.00018 -762656.74 0 -762656.74 1990812.5 1160.4283 395.96149 714.61072 227.25475 4.5673118 8.3814174 70 132192 0 756.97824 -762656.75 0 -762656.75 1990812.5 1160.4482 395.9352 714.55129 227.3426 4.5662386 8.3046303 71 132192 0 756.90158 -762656.75 0 -762656.75 1990812.5 1160.3675 395.83113 714.50614 227.47178 4.5619972 8.0903931 72 132192 0 756.7662 -762656.76 0 -762656.76 1990812.5 1160.2072 395.6994 714.39196 227.50629 4.553655 7.9413226 73 132192 0 756.68947 -762656.76 0 -762656.76 1990812.5 1160.1399 395.60317 714.32531 227.5237 4.5455047 7.8518647 74 132192 0 756.69274 -762656.77 0 -762656.77 1990812.5 1160.2071 395.51911 714.35201 227.50078 4.557362 7.8435638 75 132192 0 756.2096 -762656.79 0 -762656.79 1990812.5 1160.4633 394.75108 713.41444 227.51963 4.6165053 8.0059933 76 132192 0 755.92682 -762656.81 0 -762656.81 1990812.5 1161.0871 394.08066 712.61271 227.48426 4.6768908 8.1912182 77 132192 0 756.23627 -762656.84 0 -762656.84 1990812.5 1161.4996 394.12464 713.08461 227.35453 4.6984146 8.1854186 78 132192 0 756.36995 -762656.85 0 -762656.85 1990812.5 1161.7044 394.10198 713.30343 227.32514 4.70978 8.1277868 79 132192 0 756.13001 -762656.86 0 -762656.86 1990812.5 1161.4882 393.89397 713.00783 227.32851 4.7216443 8.0645216 80 132192 0 756.01414 -762656.87 0 -762656.87 1990812.5 1161.3289 393.73722 712.97628 227.29684 4.7124258 7.9418799 81 132192 0 755.95688 -762656.88 0 -762656.88 1990812.5 1161.2148 393.65659 712.99926 227.26395 4.7002926 7.8101438 82 132192 0 755.91265 -762656.88 0 -762656.88 1990812.5 1161.1583 393.62985 712.94978 227.23652 4.6914493 7.769541 83 132192 0 755.86753 -762656.88 0 -762656.88 1990812.5 1161.1124 393.60956 712.88063 227.18391 4.6865341 7.7165633 84 132192 0 755.80293 -762656.89 0 -762656.89 1990812.5 1161.0408 393.50754 712.86046 227.06853 4.660028 7.6433602 85 132192 0 755.53613 -762656.89 0 -762656.89 1990812.5 1160.7742 393.27545 712.55879 226.8836 4.6131931 7.5285987 86 132192 0 755.11399 -762656.9 0 -762656.9 1990812.5 1160.3256 392.91298 712.10337 226.4521 4.5430372 7.3476564 87 132192 0 755.22126 -762656.91 0 -762656.91 1990812.5 1160.3641 392.85966 712.43996 225.98656 4.4682182 7.2609557 88 132192 0 754.9828 -762656.92 0 -762656.92 1990812.5 1160.0631 392.73842 712.14682 225.45947 4.41193 7.2371071 89 132192 0 754.66685 -762656.93 0 -762656.93 1990812.5 1159.6236 392.52394 711.853 224.88192 4.3662218 7.2646539 90 132192 0 754.57998 -762656.95 0 -762656.95 1990812.5 1159.4541 392.35288 711.93293 224.75028 4.3657779 7.2942353 91 132192 0 754.11493 -762656.96 0 -762656.96 1990812.5 1158.9549 392.08865 711.30126 224.77 4.4008828 7.3883353 92 132192 0 753.81865 -762656.96 0 -762656.96 1990812.5 1158.5603 391.98856 710.90704 224.7558 4.4555522 7.4924032 93 132192 0 754.03562 -762656.97 0 -762656.97 1990812.5 1158.741 392.13026 711.23562 224.71693 4.4722564 7.5065124 94 132192 0 754.14142 -762656.97 0 -762656.97 1990812.5 1158.8557 392.26026 711.30832 224.74502 4.4865875 7.5138657 95 132192 0 754.1085 -762656.98 0 -762656.98 1990812.5 1158.8041 392.25162 711.26977 224.77816 4.5146966 7.510538 96 132192 0 754.15086 -762656.98 0 -762656.98 1990812.5 1158.8447 392.25807 711.34978 224.82424 4.5302131 7.4960216 97 132192 0 754.19324 -762656.98 0 -762656.98 1990812.5 1158.8926 392.29053 711.39656 224.9185 4.5852346 7.4519745 98 132192 0 754.16823 -762656.99 0 -762656.99 1990812.5 1158.8638 392.32317 711.31774 225.05654 4.6500555 7.3993939 99 132192 0 754.06477 -762657 0 -762657 1990812.5 1158.7789 392.23689 711.17854 225.10496 4.677767 7.3877932 100 132192 0 754.07132 -762657 0 -762657 1990812.5 1158.8484 392.19856 711.16703 225.12007 4.6836341 7.3816877 101 132192 0 754.11061 -762657 0 -762657 1990812.5 1159.0495 392.12369 711.15864 225.12857 4.6856041 7.3719821 102 132192 0 754.1045 -762657 0 -762657 1990812.5 1159.2825 391.95664 711.07436 225.09311 4.6832002 7.3528145 103 132192 0 754.11067 -762657.01 0 -762657.01 1990812.5 1159.4935 391.81195 711.0266 225.07787 4.6738982 7.3356027 104 132192 0 754.0728 -762657.01 0 -762657.01 1990812.5 1159.6581 391.56658 710.99371 225.01249 4.6525296 7.2949227 105 132192 0 753.9488 -762657.02 0 -762657.02 1990812.5 1159.7798 391.24172 710.82487 224.93326 4.6314638 7.2441254 106 132192 0 753.88543 -762657.03 0 -762657.03 1990812.5 1159.7757 391.16342 710.71716 224.92402 4.6274903 7.2337617 107 132192 0 753.91955 -762657.03 0 -762657.03 1990812.5 1159.8378 391.19935 710.72151 224.93048 4.6356277 7.2289736 108 132192 0 753.99216 -762657.03 0 -762657.03 1990812.5 1159.9165 391.24173 710.81828 224.91754 4.6419161 7.2155473 109 132192 0 754.00163 -762657.03 0 -762657.03 1990812.5 1159.9335 391.25233 710.81904 224.9214 4.6463651 7.2061556 110 132192 0 753.96762 -762657.03 0 -762657.03 1990812.5 1159.8975 391.23408 710.77132 224.92878 4.648294 7.2043604 111 132192 0 753.86361 -762657.03 0 -762657.03 1990812.5 1159.7576 391.15522 710.67801 224.90689 4.6531559 7.1941839 112 132192 0 753.80216 -762657.03 0 -762657.03 1990812.5 1159.6943 391.10954 710.60265 224.89235 4.6526925 7.1704653 113 132192 0 753.72209 -762657.04 0 -762657.04 1990812.5 1159.6084 391.02961 710.52827 224.72462 4.6771862 7.0720944 114 132192 0 753.36003 -762657.06 0 -762657.06 1990812.5 1159.271 390.78967 710.01943 224.35784 4.745189 6.8396068 115 132192 0 752.87818 -762657.08 0 -762657.08 1990812.5 1159.0169 390.24401 709.37362 224.15849 4.7979811 6.721263 116 132192 0 752.60351 -762657.1 0 -762657.1 1990812.5 1158.9538 389.7647 709.09205 223.88326 4.8633587 6.6447227 117 132192 0 752.5137 -762657.13 0 -762657.13 1990812.5 1159.1944 389.40866 708.93801 223.52552 4.8847414 6.6208865 118 132192 0 752.34044 -762657.15 0 -762657.15 1990812.5 1159.5703 388.9283 708.52271 223.154 4.8737857 6.6266806 119 132192 0 752.10828 -762657.17 0 -762657.17 1990812.5 1160.1306 388.12975 708.06452 222.44796 4.8364815 6.6226431 120 132192 0 751.89498 -762657.19 0 -762657.19 1990812.5 1160.0561 387.71688 707.91193 222.22717 4.8156485 6.6091826 121 132192 0 751.68769 -762657.2 0 -762657.2 1990812.5 1159.8493 387.49916 707.7146 222.25143 4.8117187 6.5815328 122 132192 0 751.64175 -762657.21 0 -762657.21 1990812.5 1159.8021 387.43544 707.68774 222.25314 4.8174249 6.5474767 123 132192 0 751.63009 -762657.21 0 -762657.21 1990812.5 1159.8208 387.40077 707.66873 222.26666 4.8041826 6.4899702 124 132192 0 751.63495 -762657.21 0 -762657.21 1990812.5 1159.8497 387.36645 707.68872 222.24793 4.7900615 6.4203918 125 132192 0 751.64336 -762657.21 0 -762657.21 1990812.5 1159.891 387.35482 707.68428 222.23486 4.7836758 6.3873898 126 132192 0 751.6694 -762657.22 0 -762657.22 1990812.5 1159.9926 387.33083 707.68473 222.2017 4.7490233 6.3056542 127 132192 0 751.67715 -762657.22 0 -762657.22 1990812.5 1160.0303 387.30989 707.69122 222.18575 4.7401755 6.2770184 128 132192 0 751.65325 -762657.22 0 -762657.22 1990812.5 1160.0096 387.27255 707.67761 222.18278 4.7447407 6.2822989 129 132192 0 751.63272 -762657.22 0 -762657.22 1990812.5 1160.0028 387.25438 707.64098 222.19071 4.7472658 6.2861865 130 132192 0 751.61715 -762657.22 0 -762657.22 1990812.5 1160.0109 387.21573 707.62481 222.18224 4.752914 6.2951708 131 132192 0 751.61421 -762657.22 0 -762657.22 1990812.5 1160.0524 387.19519 707.595 222.16877 4.7480034 6.3108009 132 132192 0 751.62658 -762657.22 0 -762657.22 1990812.5 1160.1888 387.14641 707.54452 222.10045 4.7368758 6.3337482 133 132192 0 751.63598 -762657.22 0 -762657.22 1990812.5 1160.2715 387.12099 707.51548 222.06258 4.7325015 6.3388563 134 132192 0 751.60511 -762657.23 0 -762657.23 1990812.5 1160.2594 387.07561 707.48036 222.04052 4.7363357 6.3251928 135 132192 0 751.50125 -762657.23 0 -762657.23 1990812.5 1160.1295 386.9743 707.39994 222.03252 4.7392028 6.2855457 136 132192 0 751.48652 -762657.23 0 -762657.23 1990812.5 1160.1186 386.9735 707.36749 222.03725 4.7399165 6.2625193 137 132192 0 751.52197 -762657.23 0 -762657.23 1990812.5 1160.1398 387.0063 707.41986 222.01608 4.7487249 6.2240017 138 132192 0 751.52577 -762657.23 0 -762657.23 1990812.5 1160.1379 387.02126 707.41817 222.00745 4.7498457 6.1822269 139 132192 0 751.46245 -762657.23 0 -762657.23 1990812.5 1160.0633 386.96442 707.35963 222.00259 4.7503631 6.1709441 140 132192 0 751.3979 -762657.23 0 -762657.23 1990812.5 1159.979 386.89948 707.31524 221.96667 4.7552985 6.1420258 141 132192 0 751.37196 -762657.23 0 -762657.23 1990812.5 1159.9518 386.873 707.29111 221.94258 4.760059 6.1275078 142 132192 0 751.39374 -762657.24 0 -762657.24 1990812.5 1159.9966 386.90095 707.28363 221.94222 4.7605397 6.1233688 143 132192 0 751.43959 -762657.24 0 -762657.24 1990812.5 1160.0567 386.9424 707.31969 221.90827 4.7640275 6.1219452 144 132192 0 751.43684 -762657.24 0 -762657.24 1990812.5 1160.0525 386.93832 707.31974 221.90488 4.7631779 6.1211556 145 132192 0 751.39489 -762657.24 0 -762657.24 1990812.5 1160.0008 386.88877 707.29506 221.88872 4.7633995 6.1248239 146 132192 0 751.34999 -762657.24 0 -762657.24 1990812.5 1159.958 386.84408 707.24791 221.87457 4.7638718 6.1273224 147 132192 0 751.3534 -762657.24 0 -762657.24 1990812.5 1159.9645 386.84818 707.24756 221.87398 4.7627465 6.1280842 148 132192 0 751.36511 -762657.24 0 -762657.24 1990812.5 1159.9806 386.86036 707.25443 221.87214 4.7620041 6.1290592 149 132192 0 751.39559 -762657.24 0 -762657.24 1990812.5 1160.0241 386.88952 707.27315 221.86275 4.7629118 6.1314834 150 132192 0 751.35675 -762657.24 0 -762657.24 1990812.5 1159.9924 386.84252 707.23531 221.80876 4.7654709 6.1236747 151 132192 0 751.30656 -762657.24 0 -762657.24 1990812.5 1159.9497 386.80735 707.16268 221.77485 4.7628845 6.1170622 152 132192 0 751.23008 -762657.24 0 -762657.24 1990812.5 1159.9004 386.73839 707.0515 221.69874 4.7641167 6.0997556 153 132192 0 750.81678 -762657.26 0 -762657.26 1990812.5 1159.7245 386.25787 706.46797 220.99625 4.7754038 5.917544 154 132192 0 750.09658 -762657.28 0 -762657.28 1990812.5 1159.3655 385.48374 705.44054 219.54157 4.8051498 5.5468315 155 132192 0 749.13652 -762657.35 0 -762657.35 1990812.5 1158.5524 384.58192 704.27524 218.12456 4.8303117 5.1738227 156 132192 0 748.41462 -762657.38 0 -762657.38 1990812.5 1157.8988 383.86848 703.47659 216.78837 4.8582487 4.8138172 157 132192 0 748.00944 -762657.41 0 -762657.41 1990812.5 1157.5539 383.39644 703.07796 216.07663 4.8684349 4.5904879 158 132192 0 747.55611 -762657.42 0 -762657.42 1990812.5 1157.2331 382.9251 702.51011 215.42188 4.9063878 4.3218695 159 132192 0 747.07146 -762657.45 0 -762657.45 1990812.5 1156.7989 382.5451 701.87039 214.86069 4.9281953 4.0859935 160 132192 0 746.96952 -762657.45 0 -762657.45 1990812.5 1156.7053 382.46094 701.74236 214.67373 4.9339182 4.0063601 161 132192 0 747.0055 -762657.46 0 -762657.46 1990812.5 1156.7391 382.47729 701.80017 214.67701 4.9415258 3.9945964 162 132192 0 747.07132 -762657.46 0 -762657.46 1990812.5 1156.7941 382.52589 701.89392 214.67726 4.944067 3.9748404 163 132192 0 747.07955 -762657.46 0 -762657.46 1990812.5 1156.8026 382.5316 701.90447 214.67783 4.9463191 3.9687801 164 132192 0 747.02694 -762657.46 0 -762657.46 1990812.5 1156.7607 382.48618 701.83393 214.6909 4.9509233 3.9606518 165 132192 0 747.01409 -762657.46 0 -762657.46 1990812.5 1156.7571 382.47382 701.81137 214.69964 4.9497535 3.9551054 166 132192 0 747.02211 -762657.46 0 -762657.46 1990812.5 1156.7658 382.47727 701.82326 214.69972 4.9488242 3.9523323 167 132192 0 747.04603 -762657.46 0 -762657.46 1990812.5 1156.7943 382.48661 701.85719 214.70901 4.9539686 3.9385558 168 132192 0 747.04561 -762657.46 0 -762657.46 1990812.5 1156.7953 382.48498 701.85653 214.71288 4.9534452 3.9334279 169 132192 0 747.0244 -762657.46 0 -762657.46 1990812.5 1156.7878 382.46452 701.8209 214.72103 4.9557014 3.9290547 170 132192 0 747.02434 -762657.46 0 -762657.46 1990812.5 1156.7878 382.46442 701.8208 214.72109 4.9557084 3.929022 171 132192 0 747.02434 -762657.46 0 -762657.46 1990812.5 1156.7878 382.46442 701.8208 214.72109 4.9557084 3.929022 Loop time of 75.875 on 2 procs for 171 steps with 132192 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -762647.349068494 -762657.462157824 -762657.462157824 Force two-norm initial, final = 3.8507714 0.044574294 Force max component initial, final = 0.26440873 0.00038477148 Final line search alpha, max atom move = 3.8146973e-06 1.4677867e-09 Iterations, force evaluations = 171 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.94 | 74.118 | 74.296 | 2.1 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84969 | 1.0296 | 1.2094 | 17.7 | 1.36 Output | 0.10731 | 0.11011 | 0.11291 | 0.8 | 0.15 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6175 | | | 0.81 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 42620.5 ave 42622 max 42619 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 9.26665e+06 ave 9.26672e+06 max 9.26658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 18533304 Ave neighs/atom = 140.19989 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 40 60 13 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 : 171 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) = 66.08 | 66.08 | 66.08 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 171 132192 0 747.02434 -762657.46 0 -762657.46 1990812.5 1156.7878 382.46442 701.8208 214.72109 4.9557084 3.929022 172 132192 0 200.40272 -762657.57 0 -762657.57 1991198.2 560.44207 -115.87398 156.64008 215.13034 -1.3803416 -0.40921396 173 132192 0 49.11335 -762657.59 0 -762657.59 1991305 364.67088 -224.21701 6.886177 215.08547 0.42648181 -0.0082269966 174 132192 0 -64.851325 -762657.63 0 -762657.63 1991385.4 131.83527 -224.30852 -102.08073 213.30472 -0.9518064 -0.84713645 175 132192 0 179.72765 -762657.68 0 -762657.68 1991212.7 258.65057 128.36791 152.16448 203.26467 5.6847379 3.0063869 176 132192 0 127.43425 -762657.68 0 -762657.68 1991249.6 181.60593 98.078307 102.61852 199.36953 1.8120319 1.1638918 177 132192 0 125.11502 -762657.68 0 -762657.68 1991251.2 179.1528 95.852899 100.33937 199.28238 1.7549524 1.1321228 178 132192 0 124.9707 -762657.68 0 -762657.68 1991251.3 178.99995 95.714502 100.19764 199.27677 1.7514577 1.1301602 179 132192 0 124.96168 -762657.68 0 -762657.68 1991251.3 178.9904 95.705856 100.18879 199.27642 1.7512395 1.1300376 180 132192 0 124.95943 -762657.68 0 -762657.68 1991251.3 178.98802 95.703694 100.18657 199.27634 1.751185 1.130007 181 132192 0 124.95943 -762657.68 0 -762657.68 1991251.3 178.98802 95.703694 100.18657 199.27634 1.751185 1.130007 Loop time of 11.6794 on 2 procs for 10 steps with 132192 atoms 98.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -762657.462157791 -762657.684159383 -762657.684159383 Force two-norm initial, final = 1756.5124 326.51097 Force max component initial, final = 1437.387 222.37941 Final line search alpha, max atom move = 1.0721252e-13 2.3841858e-11 Iterations, force evaluations = 10 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.81 | 10.844 | 10.879 | 1.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098303 | 0.13291 | 0.16751 | 9.5 | 1.14 Output | 0.0052694 | 0.0054192 | 0.005569 | 0.2 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6968 | | | 5.97 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 42652.5 ave 42654 max 42651 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 9.26291e+06 ave 9.26298e+06 max 9.26284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 18525816 Ave neighs/atom = 140.14325 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:42