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 (182.44706 271.59119 55.436714) with tilt (0 -0.42189492 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms reading velocities ... 182400 velocities read_data CPU = 0.574 seconds Changing box ... triclinic box = (0 0 0) to (182.44706 271.59119 55.436714) with tilt (0 -0.42189492 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 = 45 67 14 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) = 87.78 | 87.78 | 87.78 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 182400 0 630.84198 -1052330.4 0 -1052330.4 2746945.4 749.15487 516.5414 626.82967 144.08982 -3.0793647 -2.2184123 1 182400 0 619.41895 -1052332 0 -1052332 2746945.4 740.8389 505.96041 611.45753 145.27819 -3.2617963 -2.3105994 2 182400 0 619.13787 -1052332.8 0 -1052332.8 2746945.4 740.07968 504.67083 612.66311 145.93633 -3.5240145 -2.2959221 3 182400 0 624.9261 -1052333.8 0 -1052333.8 2746945.4 744.86885 508.42025 621.48921 146.51506 -3.8028447 -2.1104189 4 182400 0 627.35689 -1052334.4 0 -1052334.4 2746945.4 749.58307 509.88787 622.59973 147.83365 -4.2094522 -2.0010562 5 182400 0 631.37231 -1052335.2 0 -1052335.2 2746945.4 756.22275 511.05667 626.83753 149.79726 -4.8896179 -1.7691053 6 182400 0 629.99417 -1052335.7 0 -1052335.7 2746945.4 756.18153 507.48067 626.3203 150.44763 -5.2516925 -1.5793731 7 182400 0 627.80158 -1052336 0 -1052336 2746945.4 756.99829 503.51419 622.89227 151.3311 -5.593384 -1.3727502 8 182400 0 627.17767 -1052336.3 0 -1052336.3 2746945.4 758.08387 501.64042 621.80873 151.64659 -5.7451188 -1.3008836 9 182400 0 627.77338 -1052336.5 0 -1052336.5 2746945.4 759.33702 500.98012 623.00299 151.51937 -5.8556349 -1.2343945 10 182400 0 625.52038 -1052336.7 0 -1052336.7 2746945.4 760.96323 494.99174 620.60618 151.09663 -6.0732851 -1.0212762 11 182400 0 621.19369 -1052337.3 0 -1052337.3 2746945.4 766.03739 482.135 615.40869 150.50485 -6.4690881 -0.60963315 12 182400 0 620.18706 -1052337.6 0 -1052337.6 2746945.4 768.90194 477.12621 614.53305 150.33429 -6.5420485 -0.3432378 13 182400 0 619.66473 -1052337.9 0 -1052337.9 2746945.4 776.50933 470.09022 612.39464 150.99238 -6.4024372 0.358511 14 182400 0 620.5152 -1052338.7 0 -1052338.7 2746945.4 792.50753 458.6608 610.37727 153.28276 -5.2196421 2.2345862 15 182400 0 621.97264 -1052339.2 0 -1052339.2 2746945.4 801.79215 453.74113 610.38464 154.87617 -4.0230227 3.6534547 16 182400 0 621.29965 -1052339.5 0 -1052339.5 2746945.4 802.68871 451.66624 609.54401 154.61344 -3.8163537 3.8968795 17 182400 0 621.11076 -1052339.7 0 -1052339.7 2746945.4 804.45492 448.74911 610.12826 153.84296 -3.3125405 4.4444492 18 182400 0 619.3558 -1052339.9 0 -1052339.9 2746945.4 808.25912 442.58335 607.22493 153.9086 -1.9991029 5.6694561 19 182400 0 618.49911 -1052340.1 0 -1052340.1 2746945.4 812.94358 436.67955 605.87419 154.26498 -0.49513074 7.0133689 20 182400 0 618.37617 -1052340.2 0 -1052340.2 2746945.4 814.1746 435.0159 605.938 154.49506 -0.18698889 7.2605046 21 182400 0 617.59785 -1052340.4 0 -1052340.4 2746945.4 815.96561 432.57126 604.2567 155.37235 0.14356803 7.3307774 22 182400 0 617.6448 -1052340.5 0 -1052340.5 2746945.4 818.83361 430.29505 603.80573 156.15813 0.53408305 7.3606319 23 182400 0 617.7263 -1052340.6 0 -1052340.6 2746945.4 820.74883 428.76076 603.6693 156.43056 0.79078978 7.3888334 24 182400 0 617.53395 -1052340.7 0 -1052340.7 2746945.4 823.78859 425.97351 602.83976 157.10103 1.163054 7.4352281 25 182400 0 617.68718 -1052340.8 0 -1052340.8 2746945.4 828.75432 422.1523 602.15492 158.35917 1.6484646 7.4564978 26 182400 0 617.59992 -1052341 0 -1052341 2746945.4 831.08039 419.8731 601.84625 159.18736 1.8478272 7.4253682 27 182400 0 617.25512 -1052341.2 0 -1052341.2 2746945.4 835.89347 415.35071 600.52116 161.04998 2.1834497 7.3758227 28 182400 0 616.96986 -1052341.2 0 -1052341.2 2746945.4 838.72796 412.88455 599.29706 162.05973 2.3325681 7.3497597 29 182400 0 617.57729 -1052341.4 0 -1052341.4 2746945.4 844.59257 409.19158 598.94773 163.2788 2.5497276 7.305312 30 182400 0 618.20513 -1052341.5 0 -1052341.5 2746945.4 848.2655 406.94179 599.40809 163.8457 2.7001328 7.2858171 31 182400 0 618.61727 -1052341.6 0 -1052341.6 2746945.4 853.01368 404.06775 598.77038 164.82819 2.8644516 7.2787646 32 182400 0 619.85351 -1052341.7 0 -1052341.7 2746945.4 861.42459 399.50123 598.63472 166.55186 3.1057848 7.2670852 33 182400 0 620.5917 -1052341.8 0 -1052341.8 2746945.4 865.60195 396.8235 599.34964 167.39069 3.1992371 7.212828 34 182400 0 620.69264 -1052341.9 0 -1052341.9 2746945.4 868.474 394.61834 598.98558 168.27323 3.2614913 7.1724004 35 182400 0 620.34362 -1052341.9 0 -1052341.9 2746945.4 869.2016 393.62855 598.20071 168.63731 3.2716144 7.1570455 36 182400 0 620.25659 -1052342 0 -1052342 2746945.4 869.78966 392.95937 598.02075 168.82525 3.2743149 7.1398788 37 182400 0 620.26799 -1052342 0 -1052342 2746945.4 870.52763 392.2773 597.99904 169.01844 3.2799968 7.1159986 38 182400 0 620.4132 -1052342 0 -1052342 2746945.4 874.88341 388.76978 597.58641 169.92335 3.2799672 7.0081106 39 182400 0 620.86714 -1052342.2 0 -1052342.2 2746945.4 883.84248 382.17074 596.58819 171.75627 3.301105 6.8178076 40 182400 0 622.0761 -1052342.3 0 -1052342.3 2746945.4 894.01333 375.60332 596.61164 173.50575 3.3912152 6.6981007 41 182400 0 623.53975 -1052342.4 0 -1052342.4 2746945.4 904.95791 369.01217 596.64917 175.55852 3.4908693 6.6253373 42 182400 0 623.83744 -1052342.5 0 -1052342.5 2746945.4 907.85579 366.99311 596.66343 176.1633 3.5336227 6.650243 43 182400 0 624.01072 -1052342.6 0 -1052342.6 2746945.4 909.44708 365.95344 596.63163 176.54719 3.5721485 6.7416046 44 182400 0 624.09658 -1052342.6 0 -1052342.6 2746945.4 910.31513 365.45096 596.52366 176.80496 3.5804915 6.7942878 45 182400 0 624.34672 -1052342.7 0 -1052342.7 2746945.4 911.36322 364.97741 596.69952 177.04556 3.594 6.8374344 46 182400 0 624.99735 -1052342.7 0 -1052342.7 2746945.4 913.66776 364.22271 597.10159 177.77048 3.5875713 6.8934226 47 182400 0 625.39874 -1052342.7 0 -1052342.7 2746945.4 915.10852 363.72874 597.35896 178.30595 3.5830244 6.8912597 48 182400 0 625.20948 -1052342.7 0 -1052342.7 2746945.4 915.33868 363.17908 597.11069 178.57537 3.598299 6.8261175 49 182400 0 624.99561 -1052342.7 0 -1052342.7 2746945.4 915.48376 362.7141 596.78896 178.85557 3.5879152 6.741973 50 182400 0 624.89513 -1052342.8 0 -1052342.8 2746945.4 915.65306 362.22899 596.80333 178.95569 3.5697537 6.6391266 51 182400 0 624.78914 -1052342.8 0 -1052342.8 2746945.4 915.82716 361.88925 596.65101 179.05586 3.5748264 6.5787468 52 182400 0 624.69498 -1052342.8 0 -1052342.8 2746945.4 916.05919 361.55488 596.47086 179.12111 3.5836158 6.5614553 53 182400 0 624.68211 -1052342.8 0 -1052342.8 2746945.4 916.65787 361.03482 596.35365 179.22512 3.5998294 6.5398214 54 182400 0 624.73205 -1052342.8 0 -1052342.8 2746945.4 918.08068 359.93566 596.17981 179.40728 3.6277642 6.4866121 55 182400 0 624.85914 -1052342.9 0 -1052342.9 2746945.4 920.39975 358.14464 596.03303 179.6697 3.6755043 6.4185132 56 182400 0 624.9832 -1052342.9 0 -1052342.9 2746945.4 922.85011 356.28616 595.81333 180.04745 3.7323947 6.3647121 57 182400 0 625.42779 -1052343 0 -1052343 2746945.4 928.18538 352.50485 595.59315 180.93794 3.8505394 6.2398513 58 182400 0 626.23649 -1052343.1 0 -1052343.1 2746945.4 935.72991 347.42133 595.55823 182.43752 3.959109 6.0689512 59 182400 0 626.91181 -1052343.1 0 -1052343.1 2746945.4 942.02548 343.38219 595.32775 183.9134 4.0291149 5.9163144 60 182400 0 626.89072 -1052343.2 0 -1052343.2 2746945.4 943.50974 342.10447 595.05794 184.33936 4.0335111 5.8890676 61 182400 0 627.06334 -1052343.2 0 -1052343.2 2746945.4 944.90916 341.08208 595.19877 184.68611 4.0470513 5.8695568 62 182400 0 627.22991 -1052343.3 0 -1052343.3 2746945.4 945.97574 340.4058 595.3082 184.98864 4.0201411 5.8389235 63 182400 0 627.19213 -1052343.3 0 -1052343.3 2746945.4 946.11334 340.24525 595.21781 185.06834 4.0030171 5.8217638 64 182400 0 627.16149 -1052343.3 0 -1052343.3 2746945.4 946.14476 340.13758 595.20212 185.07016 3.9883179 5.8084379 65 182400 0 627.12453 -1052343.3 0 -1052343.3 2746945.4 946.19755 340.05305 595.12298 185.11224 3.9685587 5.7911685 66 182400 0 627.11676 -1052343.3 0 -1052343.3 2746945.4 946.19421 340.02435 595.13172 185.11539 3.9506913 5.7860037 67 182400 0 627.12404 -1052343.3 0 -1052343.3 2746945.4 946.19134 340.00685 595.17392 185.09945 3.9457515 5.7847239 68 182400 0 627.05925 -1052343.3 0 -1052343.3 2746945.4 946.20035 339.91484 595.06255 185.13887 3.9192487 5.7836439 69 182400 0 627.01798 -1052343.3 0 -1052343.3 2746945.4 946.25587 339.71351 595.08456 185.15215 3.8507063 5.7737306 70 182400 0 626.98371 -1052343.3 0 -1052343.3 2746945.4 946.3952 339.5441 595.01183 185.1811 3.7563537 5.767244 71 182400 0 626.98988 -1052343.3 0 -1052343.3 2746945.4 946.64083 339.34888 594.97995 185.18039 3.644742 5.7551814 72 182400 0 626.98986 -1052343.3 0 -1052343.3 2746945.4 946.65774 339.29206 595.01979 185.12675 3.6567821 5.7587369 73 182400 0 626.96047 -1052343.3 0 -1052343.3 2746945.4 946.7654 339.16276 594.95324 184.99356 3.7081013 5.7760389 74 182400 0 626.95417 -1052343.3 0 -1052343.3 2746945.4 946.85527 339.10356 594.90368 184.94822 3.7392557 5.7829853 75 182400 0 626.9566 -1052343.3 0 -1052343.3 2746945.4 946.90326 339.03907 594.92748 184.93576 3.7539716 5.7912959 76 182400 0 626.92087 -1052343.3 0 -1052343.3 2746945.4 946.94503 338.97009 594.84747 184.96079 3.76617 5.7970118 77 182400 0 626.88203 -1052343.3 0 -1052343.3 2746945.4 947.02431 338.85335 594.76844 184.97256 3.7828721 5.8019537 78 182400 0 626.85476 -1052343.4 0 -1052343.4 2746945.4 947.18444 338.67011 594.70973 184.98851 3.8095904 5.8023035 79 182400 0 626.87422 -1052343.4 0 -1052343.4 2746945.4 947.52893 338.38733 594.70642 184.99163 3.8614881 5.790969 80 182400 0 626.87159 -1052343.4 0 -1052343.4 2746945.4 948.46073 337.67496 594.47909 184.97428 3.9911367 5.7445752 81 182400 0 626.89458 -1052343.4 0 -1052343.4 2746945.4 949.15044 337.13481 594.39849 184.94148 4.0734081 5.6942777 82 182400 0 626.85251 -1052343.4 0 -1052343.4 2746945.4 949.19629 337.03178 594.32946 184.95589 4.0684325 5.6538861 83 182400 0 626.76668 -1052343.4 0 -1052343.4 2746945.4 949.30534 336.82496 594.16975 185.06104 4.0399113 5.5674715 84 182400 0 626.68905 -1052343.4 0 -1052343.4 2746945.4 949.33676 336.6846 594.0458 185.1557 4.0042928 5.5194905 85 182400 0 626.67318 -1052343.4 0 -1052343.4 2746945.4 949.29994 336.66048 594.05912 185.16616 3.99153 5.522724 86 182400 0 626.65165 -1052343.4 0 -1052343.4 2746945.4 949.26419 336.62177 594.069 185.16627 3.980256 5.5312342 87 182400 0 626.63905 -1052343.4 0 -1052343.4 2746945.4 949.23837 336.59631 594.08248 185.16037 3.963216 5.5324651 88 182400 0 626.62764 -1052343.4 0 -1052343.4 2746945.4 949.22226 336.58213 594.07853 185.14599 3.953112 5.5237064 89 182400 0 626.62052 -1052343.4 0 -1052343.4 2746945.4 949.22003 336.56578 594.07574 185.1229 3.937894 5.5144133 90 182400 0 626.59543 -1052343.5 0 -1052343.5 2746945.4 949.21222 336.54103 594.03303 185.12268 3.9299395 5.5159417 91 182400 0 626.57121 -1052343.5 0 -1052343.5 2746945.4 949.20618 336.51846 593.98899 185.13588 3.9223872 5.5167616 92 182400 0 626.56439 -1052343.5 0 -1052343.5 2746945.4 949.1971 336.49996 593.99611 185.12259 3.9202574 5.514999 93 182400 0 626.49222 -1052343.5 0 -1052343.5 2746945.4 949.22387 336.32638 593.92642 185.03674 3.892314 5.5092104 94 182400 0 626.42051 -1052343.5 0 -1052343.5 2746945.4 949.37441 336.04204 593.84508 184.87108 3.8268039 5.4985201 95 182400 0 626.27731 -1052343.5 0 -1052343.5 2746945.4 949.65023 335.51938 593.6623 184.58732 3.7116333 5.4787344 96 182400 0 626.05893 -1052343.5 0 -1052343.5 2746945.4 949.76823 335.08737 593.32117 184.48223 3.6847874 5.4576991 97 182400 0 625.90048 -1052343.5 0 -1052343.5 2746945.4 949.89616 334.78942 593.01586 184.43057 3.6690897 5.4426634 98 182400 0 625.92581 -1052343.5 0 -1052343.5 2746945.4 949.94849 334.75716 593.07177 184.40168 3.6779336 5.4347405 99 182400 0 625.94043 -1052343.6 0 -1052343.6 2746945.4 950.00622 334.68956 593.12552 184.36461 3.7053954 5.4270689 100 182400 0 625.94173 -1052343.6 0 -1052343.6 2746945.4 950.21214 334.48181 593.13125 184.30789 3.7809963 5.4032965 101 182400 0 625.88953 -1052343.6 0 -1052343.6 2746945.4 950.5746 334.13827 592.95571 184.31248 3.9171006 5.3615755 102 182400 0 625.88385 -1052343.6 0 -1052343.6 2746945.4 950.77959 333.94725 592.92471 184.32346 3.9846067 5.3275104 103 182400 0 625.88001 -1052343.6 0 -1052343.6 2746945.4 950.77855 333.95106 592.91043 184.33946 3.9843518 5.3227994 104 182400 0 625.87017 -1052343.6 0 -1052343.6 2746945.4 950.76904 333.94862 592.89285 184.35058 3.9792348 5.3163291 105 182400 0 625.851 -1052343.6 0 -1052343.6 2746945.4 950.75188 333.94454 592.85659 184.38715 3.9637458 5.3004683 106 182400 0 625.83837 -1052343.6 0 -1052343.6 2746945.4 950.73782 333.94815 592.82913 184.41476 3.9554323 5.2869198 107 182400 0 625.83227 -1052343.6 0 -1052343.6 2746945.4 950.73035 333.94279 592.82366 184.41444 3.9525953 5.2855134 108 182400 0 625.8109 -1052343.6 0 -1052343.6 2746945.4 950.70239 333.91038 592.81994 184.42233 3.9405428 5.2723949 109 182400 0 625.79537 -1052343.6 0 -1052343.6 2746945.4 950.687 333.89691 592.80221 184.42759 3.9328174 5.2649288 110 182400 0 625.72814 -1052343.6 0 -1052343.6 2746945.4 950.63267 333.79792 592.75383 184.4677 3.8640783 5.1797473 111 182400 0 625.65214 -1052343.6 0 -1052343.6 2746945.4 950.60776 333.7196 592.62907 184.51001 3.8365393 5.1382038 112 182400 0 625.56826 -1052343.6 0 -1052343.6 2746945.4 950.62665 333.58831 592.48983 184.54222 3.8262254 5.0978599 113 182400 0 625.40098 -1052343.6 0 -1052343.6 2746945.4 950.70896 333.28326 592.21073 184.58263 3.7818687 5.0116875 114 182400 0 625.31361 -1052343.6 0 -1052343.6 2746945.4 950.85728 333.00049 592.08306 184.50198 3.7445309 4.9394131 115 182400 0 625.24774 -1052343.7 0 -1052343.7 2746945.4 951.18454 332.59617 591.96252 184.30798 3.711061 4.831073 116 182400 0 625.0693 -1052343.7 0 -1052343.7 2746945.4 951.38295 332.11462 591.71033 184.1539 3.7197852 4.7510688 117 182400 0 624.927 -1052343.7 0 -1052343.7 2746945.4 951.47008 331.86077 591.45014 184.09077 3.7471586 4.7151432 118 182400 0 624.8153 -1052343.7 0 -1052343.7 2746945.4 951.60092 331.58077 591.26421 183.98891 3.7793752 4.6923388 119 182400 0 624.78481 -1052343.7 0 -1052343.7 2746945.4 951.61119 331.48921 591.25404 183.95351 3.791632 4.6870538 120 182400 0 624.76888 -1052343.7 0 -1052343.7 2746945.4 951.63874 331.41574 591.25216 183.8861 3.8087395 4.6987414 121 182400 0 624.76915 -1052343.7 0 -1052343.7 2746945.4 951.64042 331.41444 591.2526 183.88481 3.8093417 4.6989824 122 182400 0 624.76572 -1052343.7 0 -1052343.7 2746945.4 951.64716 331.39241 591.25757 183.87249 3.8207675 4.6986318 123 182400 0 624.7546 -1052343.7 0 -1052343.7 2746945.4 951.66829 331.36578 591.22972 183.86032 3.8322593 4.7039882 124 182400 0 624.74598 -1052343.7 0 -1052343.7 2746945.4 951.71467 331.305 591.21827 183.81222 3.8607591 4.7120154 125 182400 0 624.7157 -1052343.8 0 -1052343.8 2746945.4 951.85278 331.14305 591.15128 183.67054 3.930172 4.7443218 126 182400 0 624.72448 -1052343.8 0 -1052343.8 2746945.4 952.009 331.01326 591.15118 183.51419 3.9881996 4.7630044 127 182400 0 624.72764 -1052343.8 0 -1052343.8 2746945.4 952.05494 330.9794 591.14857 183.46844 4.0051873 4.7695931 128 182400 0 624.72483 -1052343.8 0 -1052343.8 2746945.4 952.05182 330.97908 591.14361 183.47006 4.0052325 4.7697787 129 182400 0 624.71687 -1052343.8 0 -1052343.8 2746945.4 952.04319 330.97609 591.13132 183.4695 4.0055503 4.7667136 130 182400 0 624.69879 -1052343.8 0 -1052343.8 2746945.4 952.01994 330.96411 591.11232 183.45668 3.9984698 4.7621435 131 182400 0 624.69151 -1052343.8 0 -1052343.8 2746945.4 952.01136 330.95594 591.10723 183.44953 3.9932969 4.7546239 132 182400 0 624.67508 -1052343.8 0 -1052343.8 2746945.4 951.99265 330.95009 591.08252 183.44423 3.9883855 4.7441717 133 182400 0 624.66566 -1052343.8 0 -1052343.8 2746945.4 951.98312 330.94015 591.0737 183.43751 3.9823252 4.7413552 134 182400 0 624.65883 -1052343.8 0 -1052343.8 2746945.4 951.97373 330.93034 591.07241 183.42298 3.9751271 4.739016 135 182400 0 624.64946 -1052343.8 0 -1052343.8 2746945.4 951.9672 330.91313 591.06804 183.41522 3.9731028 4.7366116 136 182400 0 624.64267 -1052343.8 0 -1052343.8 2746945.4 951.96508 330.90871 591.05422 183.4174 3.9737363 4.7352902 137 182400 0 624.63556 -1052343.8 0 -1052343.8 2746945.4 951.96122 330.9022 591.04327 183.41291 3.9790496 4.7327507 138 182400 0 624.61087 -1052343.8 0 -1052343.8 2746945.4 951.95172 330.87269 591.00821 183.37676 3.9779777 4.7271997 139 182400 0 624.58244 -1052343.8 0 -1052343.8 2746945.4 951.95346 330.81314 590.98072 183.31396 3.9817868 4.7140853 140 182400 0 624.51388 -1052343.8 0 -1052343.8 2746945.4 951.96559 330.69247 590.88358 183.16583 3.9817768 4.6887454 141 182400 0 624.12149 -1052343.8 0 -1052343.8 2746945.4 951.9478 330.11708 590.2996 182.54338 3.9763362 4.5708765 142 182400 0 622.91076 -1052343.9 0 -1052343.9 2746945.4 951.99428 328.1619 588.57608 180.23491 3.9791807 4.1169371 143 182400 0 621.71028 -1052344 0 -1052344 2746945.4 951.74105 326.25936 587.13042 178.11434 3.9638735 3.7108536 144 182400 0 621.52004 -1052344.1 0 -1052344.1 2746945.4 951.62534 326.03147 586.90332 178.03081 3.9676935 3.6609549 145 182400 0 621.43447 -1052344.1 0 -1052344.1 2746945.4 951.57727 325.94862 586.7775 178.0725 3.9596873 3.6478884 146 182400 0 621.41234 -1052344.1 0 -1052344.1 2746945.4 951.56538 325.8977 586.77394 178.14453 3.9671932 3.6167055 147 182400 0 621.36807 -1052344.1 0 -1052344.1 2746945.4 951.53413 325.84846 586.72161 178.24209 3.9652229 3.5665875 148 182400 0 621.32654 -1052344.1 0 -1052344.1 2746945.4 951.49622 325.82366 586.65975 178.26985 3.967448 3.5365252 149 182400 0 621.29702 -1052344.1 0 -1052344.1 2746945.4 951.42753 325.80243 586.6611 178.3504 3.9836713 3.4528458 150 182400 0 621.30232 -1052344.1 0 -1052344.1 2746945.4 951.4262 325.80215 586.67861 178.39518 3.9868705 3.4263846 151 182400 0 621.28977 -1052344.1 0 -1052344.1 2746945.4 951.43744 325.78955 586.64231 178.4373 3.9897381 3.4157063 152 182400 0 621.27325 -1052344.1 0 -1052344.1 2746945.4 951.44373 325.77585 586.60017 178.48414 4.0017494 3.4020358 153 182400 0 621.25952 -1052344.1 0 -1052344.1 2746945.4 951.45499 325.75338 586.5702 178.52276 4.0078108 3.3857798 154 182400 0 621.26122 -1052344.1 0 -1052344.1 2746945.4 951.47393 325.75117 586.55858 178.5526 4.013223 3.3681336 155 182400 0 621.27703 -1052344.1 0 -1052344.1 2746945.4 951.49697 325.75103 586.58308 178.57416 4.0403818 3.3362939 156 182400 0 621.25897 -1052344.1 0 -1052344.1 2746945.4 951.50363 325.72788 586.54541 178.61605 4.0576906 3.3007017 157 182400 0 621.2403 -1052344.1 0 -1052344.1 2746945.4 951.52429 325.70828 586.48834 178.66506 4.0979132 3.2421669 158 182400 0 621.24138 -1052344.1 0 -1052344.1 2746945.4 951.55028 325.70082 586.47303 178.70372 4.112417 3.2075979 159 182400 0 621.24677 -1052344.1 0 -1052344.1 2746945.4 951.55322 325.69304 586.49404 178.70613 4.1104856 3.2069801 160 182400 0 621.2464 -1052344.1 0 -1052344.1 2746945.4 951.55322 325.6928 586.49318 178.7064 4.1104786 3.2069597 161 182400 0 621.24637 -1052344.1 0 -1052344.1 2746945.4 951.55321 325.69279 586.49312 178.70641 4.1104789 3.2069583 162 182400 0 621.24636 -1052344.1 0 -1052344.1 2746945.4 951.55321 325.69278 586.49309 178.70642 4.1104791 3.2069576 163 182400 0 621.24636 -1052344.1 0 -1052344.1 2746945.4 951.55321 325.69278 586.49308 178.70642 4.1104791 3.2069575 164 182400 0 621.24635 -1052344.1 0 -1052344.1 2746945.4 951.55321 325.69278 586.49308 178.70642 4.1104791 3.2069574 165 182400 0 621.24635 -1052344.1 0 -1052344.1 2746945.4 951.55321 325.69278 586.49308 178.70642 4.1104791 3.2069574 Loop time of 116.588 on 2 procs for 165 steps with 182400 atoms 98.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1052330.35580485 -1052344.10912721 -1052344.10912721 Force two-norm initial, final = 5.9938705 0.093062368 Force max component initial, final = 0.43532701 0.001058774 Final line search alpha, max atom move = 9.5367432e-07 1.0097256e-09 Iterations, force evaluations = 165 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.55 | 110.38 | 111.21 | 7.9 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.0528 | 4.8814 | 5.71 | 37.5 | 4.19 Output | 0.18364 | 0.18639 | 0.18913 | 0.6 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.141 | | | 0.98 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 52081 ave 52081 max 52081 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 1.27833e+07 ave 1.27835e+07 max 1.2783e+07 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 25566560 Ave neighs/atom = 140.16754 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 = 45 67 14 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 : 165 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) = 88.28 | 88.28 | 88.28 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 165 182400 0 621.24635 -1052344.1 0 -1052344.1 2746945.4 951.55321 325.69278 586.49308 178.70642 4.1104791 3.2069574 166 182400 0 344.77045 -1052344.2 0 -1052344.2 2747214.4 650.77315 73.009656 310.52856 178.82372 0.91188499 1.0533898 167 182400 0 120.51055 -1052344.2 0 -1052344.2 2747432.7 393.8022 -119.37363 87.10308 178.7484 -0.12959406 0.0054545649 168 182400 0 -9.0149698 -1052344.2 0 -1052344.2 2747558.8 216.42526 -202.55587 -40.914306 178.12796 0.16944989 -0.17392511 169 182400 0 26.248727 -1052344.3 0 -1052344.3 2747524.4 109.393 -31.287472 0.64064933 172.97427 -0.53502325 -0.23851487 170 182400 0 14.30773 -1052344.3 0 -1052344.3 2747536 91.765488 -38.533199 -10.309099 171.35692 -0.10836771 -0.072878192 171 182400 0 -11.949046 -1052344.3 0 -1052344.3 2747561.6 44.280007 -47.360597 -32.766549 164.74975 0.2842941 0.069876808 172 182400 0 79.485643 -1052344.3 0 -1052344.3 2747472.5 74.083899 92.727727 71.645304 135.79209 -3.155336 -1.2097768 173 182400 0 78.529448 -1052344.3 0 -1052344.3 2747473.5 73.01311 91.848493 70.726742 135.66328 -3.0851758 -1.1803782 174 182400 0 78.352714 -1052344.3 0 -1052344.3 2747473.6 72.840841 91.666196 70.551104 135.65393 -3.0734774 -1.1755384 175 182400 0 78.341671 -1052344.3 0 -1052344.3 2747473.7 72.830077 91.654805 70.54013 135.65334 -3.0727476 -1.1752365 176 182400 0 78.34098 -1052344.3 0 -1052344.3 2747473.7 72.829404 91.654093 70.539444 135.6533 -3.072702 -1.1752177 177 182400 0 78.340635 -1052344.3 0 -1052344.3 2747473.7 72.829068 91.653737 70.539101 135.65329 -3.0726792 -1.1752082 178 182400 0 78.340635 -1052344.3 0 -1052344.3 2747473.7 72.829068 91.653737 70.539101 135.65329 -3.0726792 -1.1752082 Loop time of 22.6314 on 2 procs for 13 steps with 182400 atoms 98.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1052344.1091272 -1052344.31927923 -1052344.31927923 Force two-norm initial, final = 2007.0975 282.95997 Force max component initial, final = 1631.4462 157.19316 Final line search alpha, max atom move = 1.5167236e-13 2.3841858e-11 Iterations, force evaluations = 13 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.776 | 21.021 | 21.266 | 5.3 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30157 | 0.54721 | 0.79285 | 33.2 | 2.42 Output | 0.0090301 | 0.009185 | 0.0093399 | 0.2 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.054 | | | 4.66 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 52103.5 ave 52104 max 52103 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: 1.27785e+07 ave 1.27786e+07 max 1.27785e+07 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 25557040 Ave neighs/atom = 140.11535 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:25