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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (158.24275 236.94453 48.36435) with tilt (0 -0.411374 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms reading velocities ... 132192 velocities read_data CPU = 0.478 seconds Changing box ... triclinic box = (0 0 0) to (158.24275 236.94453 48.36435) with tilt (0 -0.411374 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/SM_066295357485_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 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 34 51 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 86.93 | 86.93 | 86.94 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 132192 0 245.6566 -759884.12 0 -759884.12 1813409.4 1058.7418 392.14479 -713.91674 452.43859 -15.097823 4.7391142 1 132192 0 234.56157 -759885.68 0 -759885.68 1813409.4 1051.1882 367.60932 -715.11276 471.84998 -16.498592 6.1295896 2 132192 0 229.00991 -759886.54 0 -759886.54 1813409.4 1046.4124 355.92231 -715.30502 479.27695 -15.884047 6.7771704 3 132192 0 225.96907 -759887.18 0 -759887.18 1813409.4 1042.05 351.66561 -715.80842 480.02733 -16.17725 6.5969476 4 132192 0 224.72545 -759887.64 0 -759887.64 1813409.4 1037.9144 348.60251 -712.34059 481.09287 -16.271383 6.6000187 5 132192 0 223.20029 -759888.02 0 -759888.02 1813409.4 1033.7307 344.60195 -708.73176 484.19918 -15.69492 5.8192117 6 132192 0 219.14825 -759888.85 0 -759888.85 1813409.4 1020.7143 331.25097 -694.52051 499.38812 -12.916356 2.6170214 7 132192 0 214.94167 -759889.18 0 -759889.18 1813409.4 1011.485 317.11545 -683.77542 514.75096 -7.3493587 -2.8614944 8 132192 0 211.28146 -759889.68 0 -759889.68 1813409.4 1008.9544 313.10797 -688.21797 517.18697 -6.1671753 -3.7654896 9 132192 0 208.64056 -759889.92 0 -759889.92 1813409.4 1007.4433 311.52804 -693.04964 517.93012 -4.2165924 -5.2288114 10 132192 0 207.35655 -759890.1 0 -759890.1 1813409.4 1005.1744 312.57097 -695.67572 516.37077 -1.7928919 -6.668032 11 132192 0 206.33523 -759890.36 0 -759890.36 1813409.4 1002.3926 315.08644 -698.47338 516.30757 1.7270925 -8.5477724 12 132192 0 205.75063 -759890.5 0 -759890.5 1813409.4 1000.2146 315.68189 -698.64459 516.97314 4.6821034 -9.8275566 13 132192 0 205.13964 -759890.67 0 -759890.67 1813409.4 998.16542 317.11623 -699.86275 518.00773 8.7988652 -11.331216 14 132192 0 205.38971 -759890.9 0 -759890.9 1813409.4 992.5817 317.16243 -693.57499 519.30401 18.927376 -14.824417 15 132192 0 204.01779 -759891.17 0 -759891.17 1813409.4 988.54436 315.99589 -692.48687 522.62965 29.294445 -17.684409 16 132192 0 201.4047 -759891.47 0 -759891.47 1813409.4 987.49372 313.7895 -697.06911 526.04882 34.300697 -18.938505 17 132192 0 200.80467 -759891.6 0 -759891.6 1813409.4 986.08669 312.24548 -695.91816 526.93151 36.902967 -19.707553 18 132192 0 200.28527 -759891.7 0 -759891.7 1813409.4 985.39236 311.98521 -696.52175 528.03463 39.583646 -20.514641 19 132192 0 200.24254 -759891.82 0 -759891.82 1813409.4 983.09041 311.08243 -693.44522 529.3587 44.987653 -22.224226 20 132192 0 199.89859 -759891.99 0 -759891.99 1813409.4 980.89572 311.45555 -692.6555 533.69716 55.027227 -24.093701 21 132192 0 200.90139 -759892.1 0 -759892.1 1813409.4 977.97507 312.17318 -687.4441 537.45687 65.676022 -24.964682 22 132192 0 201.89663 -759892.35 0 -759892.35 1813409.4 974.84073 312.04478 -681.19561 538.2642 71.518907 -24.091168 23 132192 0 201.83403 -759892.48 0 -759892.48 1813409.4 973.98204 312.80975 -681.28969 540.4288 77.011374 -22.550968 24 132192 0 202.40451 -759892.73 0 -759892.73 1813409.4 971.26051 313.89812 -677.94509 544.57701 87.708638 -18.270672 25 132192 0 205.00621 -759892.98 0 -759892.98 1813409.4 968.40974 317.7 -671.09109 551.8312 104.64032 -9.0174085 26 132192 0 205.45286 -759893.31 0 -759893.31 1813409.4 965.53121 317.91901 -667.09163 554.40525 111.01698 -5.7089154 27 132192 0 205.05198 -759893.52 0 -759893.52 1813409.4 962.88462 317.29256 -665.02123 554.78072 111.11545 -5.573592 28 132192 0 204.08529 -759893.65 0 -759893.65 1813409.4 961.81218 317.52328 -667.07959 555.9414 110.70527 -5.0657504 29 132192 0 203.99645 -759893.75 0 -759893.75 1813409.4 959.83189 317.41292 -665.25546 556.43181 110.13349 -4.2450724 30 132192 0 203.56478 -759893.82 0 -759893.82 1813409.4 958.48837 317.29315 -665.08718 558.12923 110.14195 -1.3397367 31 132192 0 203.32377 -759893.87 0 -759893.87 1813409.4 956.89619 316.40029 -663.32518 559.74085 110.22739 1.6892662 32 132192 0 203.04751 -759893.92 0 -759893.92 1813409.4 956.2894 315.79871 -662.94559 560.05956 110.43226 2.099164 33 132192 0 202.64108 -759893.95 0 -759893.95 1813409.4 955.91958 315.71232 -663.70865 560.78465 110.97983 2.8705852 34 132192 0 202.58694 -759893.99 0 -759893.99 1813409.4 954.51716 315.22015 -661.97647 561.45316 112.18671 4.1721218 35 132192 0 202.07509 -759894.03 0 -759894.03 1813409.4 953.13716 315.01946 -661.93134 562.87924 113.73268 6.2985917 36 132192 0 200.96401 -759894.1 0 -759894.1 1813409.4 949.77924 314.19854 -661.08574 565.83646 116.2513 9.7186188 37 132192 0 197.69788 -759894.26 0 -759894.26 1813409.4 942.85315 311.35849 -661.11801 573.90446 122.93343 16.596444 38 132192 0 194.86542 -759894.39 0 -759894.39 1813409.4 935.02002 308.47614 -658.89991 580.72335 129.27285 23.279436 39 132192 0 193.71531 -759894.51 0 -759894.51 1813409.4 930.78744 307.27077 -656.91228 583.37374 133.03862 25.692412 40 132192 0 192.65552 -759894.58 0 -759894.58 1813409.4 928.94475 306.2624 -657.24058 585.36769 136.35851 26.925169 41 132192 0 191.96859 -759894.63 0 -759894.63 1813409.4 926.92117 305.21353 -656.22892 586.62799 139.4846 27.915056 42 132192 0 191.76819 -759894.67 0 -759894.67 1813409.4 926.27899 304.9281 -655.90252 586.42509 139.93706 27.95738 43 132192 0 191.06106 -759894.71 0 -759894.71 1813409.4 925.99715 304.43431 -657.24829 586.64007 141.24119 27.903452 44 132192 0 190.55907 -759894.74 0 -759894.74 1813409.4 925.36451 303.80431 -657.4916 586.70126 143.25882 27.513154 45 132192 0 188.49657 -759894.8 0 -759894.8 1813409.4 923.76198 302.80274 -661.07503 586.82048 150.29477 25.740297 46 132192 0 186.70806 -759894.88 0 -759894.88 1813409.4 921.74608 301.16593 -662.78782 586.21047 157.72455 24.247026 47 132192 0 186.60243 -759894.92 0 -759894.92 1813409.4 921.22526 300.60781 -662.02579 585.84094 159.35391 24.43926 48 132192 0 186.27768 -759894.95 0 -759894.95 1813409.4 921.27364 300.39057 -662.83117 585.91515 160.93236 25.213989 49 132192 0 186.30555 -759894.97 0 -759894.97 1813409.4 920.97716 299.94238 -662.0029 585.73137 162.51846 26.022005 50 132192 0 186.2109 -759894.98 0 -759894.98 1813409.4 920.80674 299.77898 -661.95302 585.84924 163.51651 26.731341 51 132192 0 185.62914 -759895.01 0 -759895.01 1813409.4 920.34908 299.06734 -662.52901 586.50489 166.98905 28.944561 52 132192 0 184.43095 -759895.05 0 -759895.05 1813409.4 919.20469 296.88632 -662.79817 588.08411 175.54095 34.342228 53 132192 0 183.85689 -759895.09 0 -759895.09 1813409.4 918.51771 295.86429 -662.81133 588.62814 178.80433 36.513382 54 132192 0 183.38004 -759895.12 0 -759895.12 1813409.4 917.70234 295.15953 -662.72176 588.81671 180.97221 37.804263 55 132192 0 183.01243 -759895.14 0 -759895.14 1813409.4 916.9489 294.27279 -662.18439 589.34039 183.61206 39.010136 56 132192 0 181.88085 -759895.17 0 -759895.17 1813409.4 915.36454 292.70445 -662.42645 590.61953 189.13063 41.855136 57 132192 0 181.18666 -759895.2 0 -759895.2 1813409.4 914.29065 291.95287 -662.68352 591.14251 191.6698 43.316762 58 132192 0 180.773 -759895.24 0 -759895.24 1813409.4 913.47909 291.50198 -662.66207 591.70776 193.61272 44.308997 59 132192 0 180.32536 -759895.26 0 -759895.26 1813409.4 913.03614 291.35746 -663.41753 592.16364 194.93794 44.994406 60 132192 0 180.0305 -759895.28 0 -759895.28 1813409.4 912.13275 291.11326 -663.15451 592.44887 197.71288 45.989983 61 132192 0 179.20221 -759895.31 0 -759895.31 1813409.4 910.6045 290.80032 -663.79818 593.31252 203.06043 48.293735 62 132192 0 176.8297 -759895.39 0 -759895.39 1813409.4 905.17126 288.77818 -663.46035 595.51555 218.88829 54.509128 63 132192 0 166.2326 -759895.56 0 -759895.56 1813409.4 886.26413 276.22278 -663.7891 606.64524 283.30609 82.296175 64 132192 0 154.54585 -759895.82 0 -759895.82 1813409.4 871.58105 258.12183 -666.06531 620.53159 344.39029 112.47408 65 132192 0 146.45878 -759896.25 0 -759896.25 1813409.4 863.71575 245.27654 -669.61595 630.9882 375.62107 128.42662 66 132192 0 141.37317 -759896.72 0 -759896.72 1813409.4 857.12792 235.82154 -668.82995 637.26978 394.33306 141.03138 67 132192 0 138.03833 -759897.04 0 -759897.04 1813409.4 852.49562 230.49768 -668.87832 641.71639 404.35416 147.78493 68 132192 0 134.80132 -759897.3 0 -759897.3 1813409.4 847.7769 225.49413 -668.86708 645.90647 413.77083 154.51783 69 132192 0 132.22685 -759897.45 0 -759897.45 1813409.4 842.27345 222.38177 -667.97467 649.20609 421.90931 160.71878 70 132192 0 129.31764 -759897.56 0 -759897.56 1813409.4 836.71033 219.7673 -668.52472 653.26331 430.72074 167.11864 71 132192 0 127.67552 -759897.63 0 -759897.63 1813409.4 832.99463 218.3928 -668.36086 655.72879 436.91414 171.1107 72 132192 0 124.00541 -759897.75 0 -759897.75 1813409.4 824.73738 215.71288 -668.43404 660.96858 451.79274 180.08063 73 132192 0 119.7826 -759897.86 0 -759897.86 1813409.4 816.47615 211.96457 -669.09293 667.35296 468.53121 189.70931 74 132192 0 118.25844 -759897.99 0 -759897.99 1813409.4 814.38195 210.20751 -669.81414 669.06483 472.60843 191.84732 75 132192 0 117.11414 -759898.1 0 -759898.1 1813409.4 811.97954 208.42114 -669.05827 669.71295 476.01163 194.73281 76 132192 0 115.94201 -759898.18 0 -759898.18 1813409.4 810.16888 206.57464 -668.9175 671.17367 479.08244 197.29699 77 132192 0 111.79172 -759898.35 0 -759898.35 1813409.4 804.15505 200.76372 -669.54363 677.88188 488.2356 205.31886 78 132192 0 108.08561 -759898.46 0 -759898.46 1813409.4 797.87825 195.03542 -668.65685 684.45578 495.13304 212.3634 79 132192 0 106.79341 -759898.62 0 -759898.62 1813409.4 795.07557 193.29345 -667.98879 685.71511 496.31896 214.55401 80 132192 0 105.87442 -759898.73 0 -759898.73 1813409.4 792.05719 193.18899 -667.62293 686.92769 496.85227 216.7991 81 132192 0 104.81498 -759898.82 0 -759898.82 1813409.4 788.58516 192.92642 -667.06666 689.09623 497.62125 219.24708 82 132192 0 103.56131 -759898.92 0 -759898.92 1813409.4 785.69252 191.83144 -666.84003 691.86317 498.19281 220.98059 83 132192 0 101.44683 -759899 0 -759899 1813409.4 780.13615 190.34115 -666.13681 696.58372 497.82729 224.72036 84 132192 0 97.244421 -759899.14 0 -759899.14 1813409.4 767.63606 186.73956 -662.64236 707.19406 496.4867 231.78878 85 132192 0 91.228781 -759899.44 0 -759899.44 1813409.4 753.91808 181.49771 -661.72945 718.51769 495.10909 238.87762 86 132192 0 87.724279 -759899.61 0 -759899.61 1813409.4 747.83819 179.5319 -664.19725 724.07636 495.07847 244.31983 87 132192 0 85.58923 -759899.75 0 -759899.75 1813409.4 741.68264 177.05527 -661.97023 728.32812 495.04661 247.5775 88 132192 0 83.571649 -759899.86 0 -759899.86 1813409.4 737.47032 175.05331 -661.80868 733.35688 494.79128 249.24801 89 132192 0 80.056142 -759899.99 0 -759899.99 1813409.4 730.40741 170.05651 -660.2955 743.44535 493.5 252.36411 90 132192 0 76.875043 -759900.07 0 -759900.07 1813409.4 724.37913 163.45208 -657.20608 753.81849 491.58805 253.35291 91 132192 0 74.845142 -759900.21 0 -759900.21 1813409.4 720.55855 160.35218 -656.37531 758.0834 490.6979 254.1187 92 132192 0 73.538003 -759900.3 0 -759900.3 1813409.4 717.72814 158.47088 -655.58501 760.69825 490.24598 255.33087 93 132192 0 72.439119 -759900.37 0 -759900.37 1813409.4 715.08558 157.20233 -654.97054 763.17351 490.38288 256.33386 94 132192 0 71.107657 -759900.43 0 -759900.43 1813409.4 711.52917 156.1432 -654.3494 766.48555 491.14522 256.94652 95 132192 0 69.119934 -759900.48 0 -759900.48 1813409.4 705.72205 154.73938 -653.10163 771.8819 492.61744 258.98751 96 132192 0 66.940269 -759900.56 0 -759900.56 1813409.4 700.02135 153.92252 -653.12306 777.14432 494.06254 262.43977 97 132192 0 64.70395 -759900.64 0 -759900.64 1813409.4 693.65817 152.5396 -652.08592 782.50106 495.78246 265.58299 98 132192 0 61.230856 -759900.75 0 -759900.75 1813409.4 684.51342 149.73703 -650.55787 791.72289 498.5551 271.21019 99 132192 0 57.637629 -759900.83 0 -759900.83 1813409.4 676.34047 146.15235 -649.57994 801.51463 501.21913 276.7756 100 132192 0 55.307698 -759900.94 0 -759900.94 1813409.4 671.68761 143.28071 -649.04523 806.71052 502.20205 279.59937 101 132192 0 53.047361 -759901.01 0 -759901.01 1813409.4 667.10015 140.24045 -648.19851 811.77793 503.17494 282.57162 102 132192 0 50.832993 -759901.1 0 -759901.1 1813409.4 663.04626 136.76351 -647.31079 816.8135 504.23896 284.9777 103 132192 0 50.147619 -759901.14 0 -759901.14 1813409.4 661.71803 135.77426 -647.04943 818.22184 504.55339 285.6996 104 132192 0 49.557841 -759901.16 0 -759901.16 1813409.4 660.63564 135.14896 -647.11108 819.51895 504.8991 286.77988 105 132192 0 48.581726 -759901.18 0 -759901.18 1813409.4 658.54005 133.9866 -646.78147 821.69186 505.35715 288.01203 106 132192 0 46.601543 -759901.22 0 -759901.22 1813409.4 654.79811 131.68825 -646.68174 826.00635 506.4212 290.60212 107 132192 0 42.541343 -759901.29 0 -759901.29 1813409.4 647.04423 126.48013 -645.90033 835.06584 508.8427 295.94416 108 132192 0 32.216983 -759901.39 0 -759901.39 1813409.4 627.49182 111.439 -642.27986 859.22734 515.32125 307.7514 109 132192 0 25.836931 -759901.55 0 -759901.55 1813409.4 616.50252 101.70468 -640.69642 872.83311 519.31927 313.76693 110 132192 0 22.385811 -759901.69 0 -759901.69 1813409.4 610.40507 98.309705 -641.55734 879.76467 522.98678 318.79646 111 132192 0 20.981566 -759901.75 0 -759901.75 1813409.4 606.90489 97.106189 -641.06638 882.87245 525.60969 320.90512 112 132192 0 20.539094 -759901.81 0 -759901.81 1813409.4 604.49753 97.225032 -640.10528 883.77168 528.52084 321.38245 113 132192 0 19.367256 -759901.86 0 -759901.86 1813409.4 600.8074 97.90177 -640.6074 886.01418 534.1063 323.71359 114 132192 0 18.005485 -759901.94 0 -759901.94 1813409.4 596.83329 98.072386 -640.88923 888.4972 540.27829 326.32955 115 132192 0 16.890431 -759902 0 -759902 1813409.4 593.34355 97.716044 -640.3883 890.64524 546.2489 328.76177 116 132192 0 16.3186 -759902.03 0 -759902.03 1813409.4 591.95839 97.339801 -640.34239 891.71799 549.06817 329.9048 117 132192 0 15.631163 -759902.06 0 -759902.06 1813409.4 590.51666 96.471479 -640.09466 892.94147 552.11801 330.88606 118 132192 0 13.688675 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-601.04824 1301.2958 206.61263 331.23051 387 132192 0 -170.70156 -759907.8 0 -759907.8 1813409.4 248.38431 -159.43935 -601.04963 1301.2942 206.60438 331.23161 388 132192 0 -170.70279 -759907.8 0 -759907.8 1813409.4 248.37996 -159.43433 -601.054 1301.2913 206.57214 331.2237 389 132192 0 -170.7034 -759907.8 0 -759907.8 1813409.4 248.3783 -159.43129 -601.05721 1301.2898 206.54956 331.21927 390 132192 0 -170.70406 -759907.8 0 -759907.8 1813409.4 248.37665 -159.42986 -601.05898 1301.287 206.52557 331.21457 391 132192 0 -170.7053 -759907.8 0 -759907.8 1813409.4 248.37369 -159.4281 -601.0615 1301.2811 206.4782 331.20322 392 132192 0 -170.70743 -759907.8 0 -759907.8 1813409.4 248.37209 -159.42609 -601.06827 1301.274 206.41349 331.18706 393 132192 0 -170.71628 -759907.8 0 -759907.8 1813409.4 248.36968 -159.41986 -601.09867 1301.2503 206.18096 331.13445 394 132192 0 -170.72219 -759907.8 0 -759907.8 1813409.4 248.36877 -159.41735 -601.11799 1301.2318 205.99519 331.09294 395 132192 0 -170.72203 -759907.8 0 -759907.8 1813409.4 248.37192 -159.42197 -601.11603 1301.2267 205.91472 331.07104 396 132192 0 -170.7223 -759907.8 0 -759907.8 1813409.4 248.37549 -159.42518 -601.11721 1301.2245 205.86347 331.05507 397 132192 0 -170.72313 -759907.8 0 -759907.8 1813409.4 248.37993 -159.42796 -601.12138 1301.2229 205.82658 331.04202 398 132192 0 -170.72442 -759907.8 0 -759907.8 1813409.4 248.38858 -159.43588 -601.12595 1301.2184 205.74778 331.01509 399 132192 0 -170.7251 -759907.8 0 -759907.8 1813409.4 248.3965 -159.44616 -601.12563 1301.2151 205.66923 330.99018 400 132192 0 -170.72643 -759907.8 0 -759907.8 1813409.4 248.41101 -159.46145 -601.12883 1301.2113 205.53597 330.94864 401 132192 0 -170.7274 -759907.8 0 -759907.8 1813409.4 248.41503 -159.46355 -601.13367 1301.209 205.49003 330.93274 402 132192 0 -170.72858 -759907.8 0 -759907.8 1813409.4 248.41263 -159.46052 -601.13787 1301.2059 205.47269 330.92506 403 132192 0 -170.73097 -759907.8 0 -759907.8 1813409.4 248.40959 -159.45836 -601.14412 1301.204 205.44341 330.91715 404 132192 0 -170.73316 -759907.8 0 -759907.8 1813409.4 248.40703 -159.46002 -601.1465 1301.2047 205.4119 330.91031 405 132192 0 -170.73428 -759907.8 0 -759907.8 1813409.4 248.4048 -159.46112 -601.14652 1301.205 205.37831 330.89947 406 132192 0 -170.73673 -759907.8 0 -759907.8 1813409.4 248.40077 -159.4628 -601.14818 1301.2051 205.31855 330.87954 407 132192 0 -170.7403 -759907.8 0 -759907.8 1813409.4 248.39713 -159.4645 -601.15352 1301.2045 205.26367 330.86193 408 132192 0 -170.74792 -759907.8 0 -759907.8 1813409.4 248.39202 -159.46902 -601.16675 1301.2028 205.15883 330.83069 409 132192 0 -170.75193 -759907.8 0 -759907.8 1813409.4 248.39024 -159.47365 -601.17238 1301.2021 205.08748 330.80964 410 132192 0 -170.75316 -759907.8 0 -759907.8 1813409.4 248.39054 -159.4771 -601.17292 1301.2022 205.05258 330.79961 411 132192 0 -170.75419 -759907.8 0 -759907.8 1813409.4 248.39283 -159.48225 -601.17316 1301.2024 205.00654 330.78773 412 132192 0 -170.75561 -759907.8 0 -759907.8 1813409.4 248.39755 -159.48958 -601.17478 1301.2019 204.93558 330.76853 413 132192 0 -170.76346 -759907.8 0 -759907.8 1813409.4 248.40811 -159.50933 -601.18917 1301.1963 204.71814 330.70323 414 132192 0 -170.77242 -759907.8 0 -759907.8 1813409.4 248.41936 -159.53105 -601.20557 1301.1912 204.47193 330.63363 415 132192 0 -170.77864 -759907.8 0 -759907.8 1813409.4 248.42573 -159.54631 -601.21533 1301.1898 204.28994 330.58661 416 132192 0 -170.78179 -759907.8 0 -759907.8 1813409.4 248.4262 -159.55294 -601.21862 1301.1889 204.198 330.56062 417 132192 0 -170.78796 -759907.8 0 -759907.8 1813409.4 248.41906 -159.55757 -601.22537 1301.1869 204.03967 330.50519 418 132192 0 -170.79861 -759907.8 0 -759907.8 1813409.4 248.40897 -159.5597 -601.24512 1301.1846 203.81249 330.43333 419 132192 0 -170.81038 -759907.8 0 -759907.8 1813409.4 248.39689 -159.56372 -601.26431 1301.1799 203.6106 330.38089 420 132192 0 -170.81392 -759907.8 0 -759907.8 1813409.4 248.39575 -159.56775 -601.26975 1301.1804 203.56521 330.37059 421 132192 0 -170.81745 -759907.8 0 -759907.8 1813409.4 248.39561 -159.57417 -601.2738 1301.1816 203.53 330.36225 422 132192 0 -170.82438 -759907.8 0 -759907.8 1813409.4 248.39546 -159.58758 -601.28102 1301.1835 203.45126 330.3426 423 132192 0 -170.83188 -759907.8 0 -759907.8 1813409.4 248.39447 -159.60368 -601.28642 1301.1852 203.33561 330.30996 424 132192 0 -170.83385 -759907.8 0 -759907.8 1813409.4 248.39313 -159.60815 -601.28652 1301.1868 203.30118 330.2986 425 132192 0 -170.84247 -759907.8 0 -759907.8 1813409.4 248.38947 -159.62454 -601.29235 1301.1971 203.16199 330.25692 426 132192 0 -170.84875 -759907.8 0 -759907.8 1813409.4 248.38776 -159.63511 -601.2989 1301.2033 203.05441 330.22664 427 132192 0 -170.8483 -759907.8 0 -759907.8 1813409.4 248.3867 -159.63352 -601.29808 1301.2008 203.04101 330.22074 428 132192 0 -170.84763 -759907.8 0 -759907.8 1813409.4 248.38634 -159.6316 -601.29762 1301.1991 203.03979 330.21929 429 132192 0 -170.84711 -759907.8 0 -759907.8 1813409.4 248.38577 -159.62807 -601.29903 1301.1957 203.03395 330.21855 430 132192 0 -170.84712 -759907.8 0 -759907.8 1813409.4 248.38506 -159.6243 -601.30213 1301.1924 203.02324 330.21772 431 132192 0 -170.84807 -759907.8 0 -759907.8 1813409.4 248.38502 -159.62527 -601.30397 1301.1935 203.01614 330.21669 432 132192 0 -170.85016 -759907.8 0 -759907.8 1813409.4 248.38486 -159.6279 -601.30744 1301.1958 202.99618 330.2124 433 132192 0 -170.85311 -759907.8 0 -759907.8 1813409.4 248.38392 -159.63259 -601.31065 1301.199 202.95439 330.19979 434 132192 0 -170.85448 -759907.8 0 -759907.8 1813409.4 248.38071 -159.63841 -601.30573 1301.1994 202.87987 330.16814 435 132192 0 -170.86168 -759907.8 0 -759907.8 1813409.4 248.37834 -159.64909 -601.3143 1301.2014 202.75914 330.13578 436 132192 0 -170.9016 -759907.8 0 -759907.8 1813409.4 248.36343 -159.70157 -601.36667 1301.2152 202.15627 329.97616 437 132192 0 -170.96413 -759907.8 0 -759907.8 1813409.4 248.34089 -159.78467 -601.44861 1301.241 201.23413 329.71791 438 132192 0 -171.04392 -759907.8 0 -759907.8 1813409.4 248.31204 -159.90257 -601.54123 1301.2797 200.04133 329.36914 439 132192 0 -171.08952 -759907.8 0 -759907.8 1813409.4 248.28365 -159.989 -601.56321 1301.3124 199.28419 329.13039 440 132192 0 -171.17426 -759907.8 0 -759907.8 1813409.4 248.23917 -160.1509 -601.61106 1301.3833 197.93437 328.71568 441 132192 0 -171.21945 -759907.8 0 -759907.8 1813409.4 248.22353 -160.21835 -601.66355 1301.4185 197.3495 328.55842 442 132192 0 -171.23813 -759907.8 0 -759907.8 1813409.4 248.20867 -160.24274 -601.6803 1301.4288 197.11675 328.49172 443 132192 0 -171.24827 -759907.8 0 -759907.8 1813409.4 248.19851 -160.2485 -601.69482 1301.4304 197.00454 328.46565 444 132192 0 -171.25157 -759907.8 0 -759907.8 1813409.4 248.19479 -160.24808 -601.70142 1301.4303 196.97154 328.46304 445 132192 0 -171.25406 -759907.8 0 -759907.8 1813409.4 248.18653 -160.24511 -601.70361 1301.4297 196.95068 328.46321 446 132192 0 -171.25601 -759907.8 0 -759907.8 1813409.4 248.18209 -160.24359 -601.70654 1301.4315 196.93954 328.46358 447 132192 0 -171.25811 -759907.8 0 -759907.8 1813409.4 248.17921 -160.24379 -601.70975 1301.4351 196.93227 328.46317 448 132192 0 -171.25892 -759907.8 0 -759907.8 1813409.4 248.17329 -160.24341 -601.70664 1301.4371 196.92736 328.45884 449 132192 0 -171.25964 -759907.8 0 -759907.8 1813409.4 248.16862 -160.2424 -601.70513 1301.4396 196.92288 328.45663 450 132192 0 -171.25989 -759907.8 0 -759907.8 1813409.4 248.16944 -160.24196 -601.70714 1301.4399 196.92388 328.45956 451 132192 0 -171.26014 -759907.8 0 -759907.8 1813409.4 248.16865 -160.24147 -601.7076 1301.4395 196.92592 328.46155 452 132192 0 -171.26022 -759907.8 0 -759907.8 1813409.4 248.16741 -160.24127 -601.70679 1301.4392 196.92703 328.4608 453 132192 0 -171.26083 -759907.8 0 -759907.8 1813409.4 248.16621 -160.24051 -601.70819 1301.4395 196.92969 328.46189 454 132192 0 -171.26133 -759907.8 0 -759907.8 1813409.4 248.16594 -160.24036 -601.70957 1301.4398 196.93073 328.46364 455 132192 0 -171.26151 -759907.8 0 -759907.8 1813409.4 248.16513 -160.24059 -601.70908 1301.4398 196.9312 328.46375 456 132192 0 -171.26227 -759907.8 0 -759907.8 1813409.4 248.16387 -160.24115 -601.70954 1301.4409 196.93255 328.46452 457 132192 0 -171.26227 -759907.8 0 -759907.8 1813409.4 248.16387 -160.24115 -601.70954 1301.4409 196.93255 328.46452 Loop time of 910.815 on 2 procs for 457 steps with 132192 atoms 99.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -759884.120173576 -759907.801636317 -759907.801636317 Force two-norm initial, final = 4.4911697 0.0026763136 Force max component initial, final = 0.27857075 0.0001166023 Final line search alpha, max atom move = 0.0009765625 1.1386943e-07 Iterations, force evaluations = 457 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 901.57 | 903.91 | 906.25 | 7.8 | 99.24 Neigh | 0.24882 | 0.24931 | 0.24981 | 0.1 | 0.03 Comm | 2.1585 | 4.5078 | 6.857 | 110.6 | 0.49 Output | 0.26138 | 0.26683 | 0.27228 | 1.1 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.88 | | | 0.21 Nlocal: 66096 ave 66132 max 66060 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 53418 ave 53448 max 53388 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 8.15036e+06 ave 8.15645e+06 max 8.14426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 16300710 Ave neighs/atom = 123.31087 Neighbor list builds = 1 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 457 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) = 86.93 | 86.93 | 86.94 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 457 132192 0 -171.26227 -759907.8 0 -759907.8 1813409.4 248.16387 -160.24115 -601.70954 1301.4409 196.93255 328.46452 458 132192 0 -107.2784 -759907.89 0 -759907.89 1813366 258.91266 -98.310068 -482.43781 1280.0131 -174.12783 -26.914987 459 132192 0 12.540041 -759908.03 0 -759908.03 1813285 253.07245 16.794617 -232.24694 1221.1539 -2.5212285 -154.7374 460 132192 0 11.838556 -759908.13 0 -759908.13 1813285.3 173.97206 13.492648 -151.94904 1148.9666 91.722194 145.64595 461 132192 0 4.0355473 -759908.22 0 -759908.22 1813290.4 108.69582 3.8769011 -100.46608 1074.4968 -154.27209 3.66027 462 132192 0 -2.4759231 -759908.31 0 -759908.31 1813294.7 56.508144 -3.92717 -60.008743 996.44203 -2.7250007 -5.0159901 463 132192 0 0.29346831 -759908.38 0 -759908.38 1813292.7 54.558956 -0.78540918 -52.893142 908.97734 14.276524 12.637265 464 132192 0 -0.3324828 -759908.45 0 -759908.45 1813292.9 49.55239 -1.1578919 -49.391946 821.82769 -73.423872 -45.15532 465 132192 0 -0.33704173 -759908.49 0 -759908.49 1813292.8 42.33482 -0.88963606 -42.456309 734.06899 237.82531 123.57123 466 132192 0 -0.31871246 -759908.53 0 -759908.53 1813292.6 36.873809 -0.627008 -37.202938 646.59326 290.22298 159.40868 467 132192 0 -0.30583954 -759908.58 0 -759908.58 1813292.4 36.911965 -0.69348445 -37.135999 604.84161 -76.234009 -29.119895 468 132192 0 -0.081284022 -759908.63 0 -759908.63 1813292.1 31.901343 -0.3949165 -31.750279 517.64045 -100.87877 -64.648472 469 132192 0 -0.078738021 -759908.64 0 -759908.64 1813292.1 29.346722 -0.39938252 -29.183554 495.52106 78.727111 34.690937 470 132192 0 -0.10807151 -759908.67 0 -759908.67 1813291.9 23.556916 -0.35936529 -23.521765 407.85889 140.00691 96.824394 471 132192 0 -0.14276848 -759908.69 0 -759908.69 1813291.8 22.401891 -0.38058303 -22.449613 364.4749 -91.809196 -28.942983 472 132192 0 -0.12320501 -759908.7 0 -759908.7 1813291.6 17.392882 -0.25311695 -17.50938 277.32376 -156.25648 -100.8459 473 132192 0 -0.11530506 -759908.72 0 -759908.72 1813291.4 13.555783 -0.25637925 -13.645319 233.3765 15.381772 -19.319548 474 132192 0 -0.02231468 -759908.73 0 -759908.73 1813291.3 11.579602 -0.11312609 -11.53342 189.08123 -18.671409 52.443643 475 132192 0 0.069836952 -759908.74 0 -759908.74 1813291 6.1402775 0.064695977 -5.9954627 101.85749 17.67905 -0.19971253 476 132192 0 0.017632551 -759908.74 0 -759908.74 1813291 5.7087698 0.012470215 -5.6683423 90.928296 -23.040226 -15.479526 477 132192 0 -0.2033721 -759908.75 0 -759908.75 1813291 3.0724422 -0.22005839 -3.4625001 47.042548 -58.205671 -7.8567586 478 132192 0 -0.34016267 -759908.75 0 -759908.75 1813291 -0.18648532 -0.37643118 -0.45757149 3.1271128 3.1375721 31.310944 479 132192 0 -0.22355132 -759908.75 0 -759908.75 1813290.9 -0.81217076 -0.25591813 0.39743494 -7.6805184 5.4596294 8.3231756 480 132192 0 -0.17172883 -759908.75 0 -759908.75 1813290.8 -0.7060204 -0.20027296 0.39110688 -7.5313625 -0.77521786 2.6505192 481 132192 0 -0.045595593 -759908.75 0 -759908.75 1813290.7 -0.54782584 -0.063636317 0.47467538 -7.1167928 0.62004593 -0.98815699 482 132192 0 0.42033549 -759908.75 0 -759908.75 1813290.4 0.27023681 0.46295866 0.527811 -4.4066238 -3.3285915 -4.499267 483 132192 0 1.0701936 -759908.75 0 -759908.75 1813290 1.5290621 1.2180976 0.46342103 0.99028822 -1.310655 -3.1133612 484 132192 0 0.73980967 -759908.75 0 -759908.75 1813290.2 1.136111 0.86562307 0.21769492 0.96933683 0.86164654 -0.53011659 485 132192 0 0.34012585 -759908.75 0 -759908.75 1813290.5 0.67013725 0.43444759 -0.084207287 0.94628224 0.039833277 0.25208622 486 132192 0 -0.47639589 -759908.75 0 -759908.75 1813291 -0.40809333 -0.48802502 -0.53306933 0.86223205 -0.74921179 -0.91871603 487 132192 0 -0.47639589 -759908.75 0 -759908.75 1813291 -0.40809333 -0.48802502 -0.53306933 0.86223205 -0.74921179 -0.91871603 Loop time of 54.3355 on 2 procs for 30 steps with 132192 atoms 99.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -759907.801636312 -759908.747787699 -759908.747787699 Force two-norm initial, final = 2053.1569 5.4933941 Force max component initial, final = 1216.3888 4.1552655 Final line search alpha, max atom move = 3.6721574e-10 1.5258789e-09 Iterations, force evaluations = 30 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.139 | 53.33 | 53.522 | 2.6 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089822 | 0.28317 | 0.47653 | 36.3 | 0.52 Output | 0.015595 | 0.015857 | 0.016118 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.706 | | | 1.30 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 53412.5 ave 53413 max 53412 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 8.15269e+06 ave 8.16871e+06 max 8.13667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 16305372 Ave neighs/atom = 123.34613 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:16:07