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 (74.476644 111.89047 21.492534) with tilt (0 -0.38847049 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms reading velocities ... 13056 velocities read_data CPU = 0.047 seconds Changing box ... triclinic box = (0 0 0) to (74.476644 111.89047 21.492534) with tilt (0 -0.38847049 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 = 17 24 5 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) = 17.13 | 17.13 | 17.13 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 13056 0 851.3474 -74993.115 0 -74993.115 179102.16 3900.8288 1025.8941 -2372.6807 1866.7784 -127.72931 -81.944882 1 13056 0 827.45682 -74993.574 0 -74993.574 179102.16 3878.7501 984.26339 -2380.643 1888.2345 -130.48601 -85.850562 2 13056 0 788.29792 -74994.039 0 -74994.039 179102.16 3859.634 920.65818 -2415.3985 1938.3967 -138.49009 -90.112516 3 13056 0 761.93136 -74994.396 0 -74994.396 179102.16 3838.0935 862.20035 -2414.4998 1971.2417 -147.83478 -96.91621 4 13056 0 732.80691 -74994.685 0 -74994.685 179102.16 3819.7831 796.83435 -2418.1967 2010.8541 -155.37706 -94.960427 5 13056 0 717.61623 -74994.841 0 -74994.841 179102.16 3810.3851 763.99212 -2421.5285 2026.1518 -152.74389 -88.64751 6 13056 0 689.28613 -74995.152 0 -74995.152 179102.16 3779.4488 682.89747 -2394.4879 2053.9963 -150.50791 -78.735976 7 13056 0 620.71379 -74995.458 0 -74995.458 179102.16 3739.5436 523.82275 -2401.225 2149.4633 -138.10833 -56.293407 8 13056 0 560.91046 -74995.634 0 -74995.634 179102.16 3687.2286 360.37345 -2364.8707 2257.3019 -135.92562 -52.630313 9 13056 0 499.30061 -74996.296 0 -74996.296 179102.16 3599.5227 193.26729 -2294.8882 2336.5953 -151.57216 -74.811763 10 13056 0 424.65117 -74996.888 0 -74996.888 179102.16 3521.3431 18.412807 -2265.8024 2446.2507 -209.3776 -125.97107 11 13056 0 335.87914 -74997.425 0 -74997.425 179102.16 3464.8974 -154.86423 -2302.3958 2589.2936 -281.5754 -180.9631 12 13056 0 299.48936 -74997.692 0 -74997.692 179102.16 3421.6659 -248.59283 -2274.605 2645.3975 -317.15735 -217.99525 13 13056 0 284.68521 -74998.016 0 -74998.016 179102.16 3392.4693 -292.74968 -2245.664 2641.6988 -323.33604 -229.62562 14 13056 0 254.38343 -74998.38 0 -74998.38 179102.16 3373.4654 -338.46908 -2271.846 2678.9195 -331.43436 -236.78986 15 13056 0 244.01514 -74998.522 0 -74998.522 179102.16 3359.3852 -355.02301 -2272.3167 2696.1792 -335.76706 -242.82199 16 13056 0 233.64942 -74998.695 0 -74998.695 179102.16 3324.6221 -389.31827 -2234.3556 2712.1638 -340.40469 -262.3223 17 13056 0 223.13082 -74998.781 0 -74998.781 179102.16 3314.649 -407.44961 -2237.8069 2734.1445 -341.63983 -268.46876 18 13056 0 209.10569 -74998.881 0 -74998.881 179102.16 3310.9643 -425.06869 -2258.5785 2755.2901 -343.13408 -272.88877 19 13056 0 194.67756 -74998.973 0 -74998.973 179102.16 3289.6437 -464.19432 -2241.4167 2775.6725 -346.02575 -285.86225 20 13056 0 163.74733 -74999.215 0 -74999.215 179102.16 3253.0961 -534.96067 -2226.8934 2832.977 -343.50957 -301.20785 21 13056 0 130.11999 -74999.527 0 -74999.527 179102.16 3221.0522 -618.07615 -2212.6161 2898.7912 -334.74355 -306.55714 22 13056 0 115.52501 -74999.67 0 -74999.67 179102.16 3204.3084 -665.74973 -2191.9836 2926.7793 -329.4663 -307.40915 23 13056 0 103.29771 -74999.751 0 -74999.751 179102.16 3199.5248 -700.07879 -2189.5529 2954.1859 -322.05391 -305.68744 24 13056 0 79.739583 -74999.872 0 -74999.872 179102.16 3182.0023 -778.58554 -2164.1981 3008.8982 -304.82019 -301.3081 25 13056 0 30.876964 -75000.077 0 -75000.077 179102.16 3146.2893 -939.45449 -2114.2039 3133.2989 -271.51233 -289.33265 26 13056 0 -24.546551 -75000.303 0 -75000.303 179102.16 3104.0786 -1113.2596 -2064.4586 3284.5856 -242.41975 -277.5211 27 13056 0 -58.590527 -75000.472 0 -75000.472 179102.16 3061.5899 -1200.3683 -2036.9932 3363.6009 -233.71709 -285.59654 28 13056 0 -92.79788 -75000.659 0 -75000.659 179102.16 3024.0063 -1249.7951 -2052.6048 3440.2386 -228.35481 -301.44438 29 13056 0 -118.70083 -75000.79 0 -75000.79 179102.16 2978.6941 -1287.6197 -2047.1769 3484.2961 -227.60688 -314.56321 30 13056 0 -140.57906 -75000.919 0 -75000.919 179102.16 2940.5257 -1324.222 -2038.0409 3513.1536 -223.67735 -317.5852 31 13056 0 -162.496 -75001.015 0 -75001.015 179102.16 2914.3505 -1364.9431 -2036.8954 3547.1173 -217.70098 -312.94845 32 13056 0 -177.19726 -75001.1 0 -75001.1 179102.16 2900.799 -1397.5682 -2034.8226 3567.6999 -215.22368 -308.04827 33 13056 0 -189.60158 -75001.169 0 -75001.169 179102.16 2894.517 -1425.9725 -2037.3492 3587.5469 -213.48716 -301.44725 34 13056 0 -197.41816 -75001.217 0 -75001.217 179102.16 2890.9182 -1445.6129 -2037.5598 3599.0197 -213.84176 -295.89333 35 13056 0 -206.38844 -75001.257 0 -75001.257 179102.16 2885.1544 -1469.8953 -2034.4243 3611.6618 -215.10349 -289.31329 36 13056 0 -216.06987 -75001.297 0 -75001.297 179102.16 2879.5957 -1493.7457 -2034.0596 3626.319 -216.89853 -284.63053 37 13056 0 -224.81244 -75001.327 0 -75001.327 179102.16 2874.3795 -1516.2131 -2032.6037 3641.2124 -219.63668 -282.07844 38 13056 0 -231.17296 -75001.356 0 -75001.356 179102.16 2868.6614 -1533.36 -2028.8203 3652.7604 -222.61534 -282.21457 39 13056 0 -240.46699 -75001.377 0 -75001.377 179102.16 2862.266 -1558.1473 -2025.5197 3672.3651 -226.94341 -283.55334 40 13056 0 -252.74541 -75001.428 0 -75001.428 179102.16 2854.5527 -1588.7973 -2023.9917 3697.4588 -231.74502 -287.17364 41 13056 0 -265.16072 -75001.464 0 -75001.464 179102.16 2846.4587 -1622.8753 -2019.0656 3724.7539 -236.54437 -292.14063 42 13056 0 -271.64122 -75001.501 0 -75001.501 179102.16 2841.9806 -1639.5023 -2017.4019 3737.0865 -237.86555 -293.80418 43 13056 0 -273.54745 -75001.512 0 -75001.512 179102.16 2840.6083 -1644.6807 -2016.5699 3740.2411 -237.63606 -294.29394 44 13056 0 -278.15839 -75001.526 0 -75001.526 179102.16 2837.8925 -1658.8205 -2013.5471 3749.8083 -236.30671 -296.9474 45 13056 0 -289.87531 -75001.561 0 -75001.561 179102.16 2831.0002 -1692.5629 -2008.0632 3774.1287 -233.51293 -303.24943 46 13056 0 -324.53121 -75001.627 0 -75001.627 179102.16 2809.2655 -1791.2836 -1991.5755 3852.0629 -226.29012 -323.84185 47 13056 0 -369.92584 -75001.678 0 -75001.678 179102.16 2778.2193 -1919.4968 -1968.5 3959.0001 -217.23536 -353.5995 48 13056 0 -393.20819 -75001.753 0 -75001.753 179102.16 2758.9169 -1974.7019 -1963.8395 4008.1197 -213.67064 -365.42869 49 13056 0 -411.823 -75001.824 0 -75001.824 179102.16 2739.8722 -2015.6695 -1959.6717 4047.3591 -211.89008 -369.44104 50 13056 0 -428.44077 -75001.881 0 -75001.881 179102.16 2723.1631 -2051.6958 -1956.7896 4082.9235 -210.50679 -371.13537 51 13056 0 -429.89082 -75001.905 0 -75001.905 179102.16 2721.7896 -2053.768 -1957.694 4083.5846 -210.5416 -370.52222 52 13056 0 -431.77054 -75001.922 0 -75001.922 179102.16 2720.9898 -2058.9371 -1957.3644 4086.0602 -211.11104 -367.21362 53 13056 0 -434.44073 -75001.937 0 -75001.937 179102.16 2720.5138 -2067.8753 -1955.9607 4089.5753 -212.0783 -361.43068 54 13056 0 -437.73171 -75001.95 0 -75001.95 179102.16 2720.6968 -2077.9283 -1955.9636 4094.358 -212.44134 -355.28726 55 13056 0 -440.68923 -75001.958 0 -75001.958 179102.16 2720.8081 -2087.5835 -1955.2923 4099.1271 -212.64035 -350.2728 56 13056 0 -443.24488 -75001.965 0 -75001.965 179102.16 2719.8816 -2095.5404 -1954.0758 4104.0168 -212.18688 -347.44165 57 13056 0 -446.34506 -75001.97 0 -75001.97 179102.16 2719.1718 -2104.1943 -1954.0127 4109.9787 -210.9911 -344.30195 58 13056 0 -448.37815 -75001.978 0 -75001.978 179102.16 2718.7298 -2109.434 -1954.4302 4113.3686 -209.78886 -342.51463 59 13056 0 -449.35756 -75001.981 0 -75001.981 179102.16 2718.2836 -2112.7564 -1953.5999 4115.0128 -209.04537 -341.4899 60 13056 0 -453.03745 -75001.987 0 -75001.987 179102.16 2716.7033 -2123.655 -1952.1606 4121.7032 -205.75027 -337.8584 61 13056 0 -475.42982 -75002.02 0 -75002.02 179102.16 2706.6984 -2191.116 -1941.8719 4165.0117 -185.4182 -316.69524 62 13056 0 -491.10918 -75002.049 0 -75002.049 179102.16 2699.0225 -2235.3336 -1937.0164 4197.6866 -171.95257 -303.50459 63 13056 0 -507.8142 -75002.075 0 -75002.075 179102.16 2690.6414 -2279.2309 -1934.8531 4233.1255 -157.73662 -289.66277 64 13056 0 -541.88002 -75002.125 0 -75002.125 179102.16 2670.7611 -2372.0274 -1924.3737 4309.2044 -127.91366 -260.34688 65 13056 0 -576.67984 -75002.177 0 -75002.177 179102.16 2648.4312 -2469.6802 -1908.7906 4390.3205 -96.1827 -232.32908 66 13056 0 -614.52827 -75002.22 0 -75002.22 179102.16 2622.452 -2572.4359 -1893.601 4477.8295 -61.986441 -206.46121 67 13056 0 -636.0888 -75002.258 0 -75002.258 179102.16 2606.1083 -2631.0185 -1883.3562 4526.0717 -45.123338 -194.78137 68 13056 0 -636.97278 -75002.266 0 -75002.266 179102.16 2606.9341 -2633.7939 -1884.0585 4526.8985 -46.660954 -197.67599 69 13056 0 -638.09003 -75002.272 0 -75002.272 179102.16 2609.4632 -2637.8372 -1885.8961 4527.3117 -48.583337 -203.52887 70 13056 0 -639.42513 -75002.278 0 -75002.278 179102.16 2614.304 -2646.7662 -1885.8132 4527.53 -53.141914 -215.78024 71 13056 0 -640.69524 -75002.281 0 -75002.281 179102.16 2618.4956 -2654.6209 -1885.9604 4528.157 -56.251444 -226.43524 72 13056 0 -641.27579 -75002.285 0 -75002.285 179102.16 2618.7391 -2656.5415 -1886.0249 4528.9831 -55.96275 -228.34693 73 13056 0 -641.94734 -75002.288 0 -75002.288 179102.16 2618.6019 -2660.4769 -1883.967 4530.802 -55.992532 -231.91983 74 13056 0 -642.75783 -75002.29 0 -75002.29 179102.16 2618.8187 -2663.3729 -1883.7193 4532.7046 -55.811385 -234.85145 75 13056 0 -644.86182 -75002.293 0 -75002.293 179102.16 2620.0238 -2669.5406 -1885.0687 4537.136 -56.028132 -241.7294 76 13056 0 -647.72717 -75002.296 0 -75002.296 179102.16 2621.615 -2679.5731 -1885.2234 4543.3912 -56.920671 -252.43796 77 13056 0 -648.27377 -75002.299 0 -75002.299 179102.16 2621.7852 -2683.4361 -1883.1704 4544.4444 -57.429077 -255.59362 78 13056 0 -648.96572 -75002.301 0 -75002.301 179102.16 2622.1527 -2686.8388 -1882.2111 4545.5337 -57.343105 -258.11259 79 13056 0 -649.40178 -75002.302 0 -75002.302 179102.16 2622.3627 -2687.9655 -1882.6026 4546.3591 -57.158149 -258.86497 80 13056 0 -651.08646 -75002.304 0 -75002.304 179102.16 2623.0071 -2694.8145 -1881.452 4550.2366 -57.285863 -263.38633 81 13056 0 -655.96941 -75002.308 0 -75002.308 179102.16 2624.8579 -2712.2534 -1880.5127 4560.5569 -56.211923 -274.71926 82 13056 0 -665.24558 -75002.317 0 -75002.317 179102.16 2627.4281 -2747.8073 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2635.778 -3202.7918 -1824.3757 4883.9523 28.595374 -411.60843 100 13056 0 -798.38833 -75002.443 0 -75002.443 179102.16 2634.9111 -3207.379 -1822.6971 4886.6751 31.10608 -408.50426 101 13056 0 -800.67676 -75002.444 0 -75002.444 179102.16 2633.9866 -3215.3753 -1820.6416 4892.5519 35.267888 -403.64719 102 13056 0 -803.54569 -75002.447 0 -75002.447 179102.16 2633.9308 -3225.538 -1819.0299 4901.0874 40.113473 -398.6198 103 13056 0 -806.56991 -75002.45 0 -75002.45 179102.16 2634.469 -3236.4585 -1817.7202 4909.9966 44.84931 -393.89576 104 13056 0 -810.99839 -75002.452 0 -75002.452 179102.16 2636.0431 -3254.0787 -1814.9596 4923.3722 51.941859 -387.01968 105 13056 0 -816.17776 -75002.456 0 -75002.456 179102.16 2637.7333 -3275.1799 -1811.0866 4936.9791 60.103254 -379.05345 106 13056 0 -824.24745 -75002.463 0 -75002.463 179102.16 2639.3325 -3307.4476 -1804.6273 4955.8308 72.486008 -366.43728 107 13056 0 -827.52607 -75002.466 0 -75002.466 179102.16 2640.1722 -3321.4113 -1801.3391 4963.9965 77.469755 -361.67285 108 13056 0 -828.67898 -75002.468 0 -75002.468 179102.16 2641.1288 -3326.5717 -1800.594 4967.4033 78.207994 -361.70156 109 13056 0 -829.82041 -75002.469 0 -75002.469 179102.16 2641.9875 -3330.8596 -1800.5891 4970.4667 78.486793 -362.03417 110 13056 0 -830.0042 -75002.47 0 -75002.47 179102.16 2642.0532 -3331.2983 -1800.7676 4970.761 78.189209 -362.33968 111 13056 0 -830.217 -75002.47 0 -75002.47 179102.16 2642.3857 -3332.5153 -1800.5214 4971.2998 77.244964 -363.54869 112 13056 0 -830.84919 -75002.471 0 -75002.471 179102.16 2643.0744 -3336.1024 -1799.5196 4972.7584 74.197485 -367.4258 113 13056 0 -832.1311 -75002.473 0 -75002.473 179102.16 2644.5904 -3342.81 -1798.1737 4976.0656 68.459231 -375.25351 114 13056 0 -833.96242 -75002.475 0 -75002.475 179102.16 2646.3246 -3350.0522 -1798.1597 4980.4162 62.515161 -383.98715 115 13056 0 -834.92429 -75002.476 0 -75002.476 179102.16 2646.9868 -3353.4001 -1798.3595 4982.5392 59.918942 -387.79011 116 13056 0 -835.39492 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-493.48025 384 13056 0 -1152.6113 -75002.628 0 -75002.628 179102.16 2734.4295 -4588.6996 -1603.5638 5829.6513 72.436906 -493.23592 385 13056 0 -1152.6395 -75002.628 0 -75002.628 179102.16 2734.4544 -4588.8232 -1603.5497 5829.7259 72.452464 -493.14664 386 13056 0 -1152.7032 -75002.628 0 -75002.628 179102.16 2734.4992 -4589.0749 -1603.5338 5829.8583 72.444318 -493.04742 387 13056 0 -1152.81 -75002.628 0 -75002.628 179102.16 2734.5924 -4589.534 -1603.4883 5830.1004 72.463255 -492.86192 388 13056 0 -1153.0532 -75002.628 0 -75002.628 179102.16 2734.7574 -4590.5592 -1603.3579 5830.6463 72.567313 -492.39482 389 13056 0 -1153.2811 -75002.628 0 -75002.628 179102.16 2734.8753 -4591.5636 -1603.1549 5831.1773 72.663459 -491.90255 390 13056 0 -1153.5423 -75002.628 0 -75002.628 179102.16 2734.9922 -4592.6668 -1602.9524 5831.8199 72.835716 -491.2682 391 13056 0 -1153.7859 -75002.628 0 -75002.628 179102.16 2735.0881 -4593.6557 -1602.7903 5832.4676 72.954665 -490.66361 392 13056 0 -1153.893 -75002.628 0 -75002.628 179102.16 2735.129 -4594.0945 -1602.7135 5832.7731 73.010201 -490.38932 393 13056 0 -1153.9391 -75002.628 0 -75002.628 179102.16 2735.1443 -4594.2688 -1602.693 5832.9238 73.059929 -490.25739 394 13056 0 -1153.9869 -75002.628 0 -75002.628 179102.16 2735.161 -4594.4619 -1602.6598 5833.0926 73.0933 -490.12092 395 13056 0 -1153.9945 -75002.628 0 -75002.628 179102.16 2735.1645 -4594.5172 -1602.631 5833.1295 73.076567 -490.09978 396 13056 0 -1154.0022 -75002.628 0 -75002.628 179102.16 2735.1662 -4594.5651 -1602.6078 5833.1568 73.076535 -490.0791 397 13056 0 -1154.0098 -75002.628 0 -75002.628 179102.16 2735.1677 -4594.5967 -1602.6003 5833.1748 73.084518 -490.06407 398 13056 0 -1154.0214 -75002.628 0 -75002.628 179102.16 2735.1743 -4594.6464 -1602.592 5833.2078 73.080307 -490.04519 399 13056 0 -1154.0641 -75002.628 0 -75002.628 179102.16 2735.2005 -4594.8346 -1602.5582 5833.3372 73.096363 -489.95165 400 13056 0 -1154.1939 -75002.628 0 -75002.628 179102.16 2735.2729 -4595.4175 -1602.437 5833.7325 73.131944 -489.66424 401 13056 0 -1154.2315 -75002.628 0 -75002.628 179102.16 2735.2863 -4595.5906 -1602.3901 5833.8487 73.130907 -489.57431 402 13056 0 -1154.2936 -75002.628 0 -75002.628 179102.16 2735.3037 -4595.8609 -1602.3236 5834.041 73.173674 -489.39044 403 13056 0 -1154.3797 -75002.628 0 -75002.628 179102.16 2735.3301 -4596.2136 -1602.2556 5834.2992 73.279605 -489.11759 404 13056 0 -1154.5508 -75002.628 0 -75002.628 179102.16 2735.3733 -4596.9308 -1602.0949 5834.8019 73.407587 -488.61187 405 13056 0 -1154.6228 -75002.628 0 -75002.628 179102.16 2735.3905 -4597.2261 -1602.0329 5834.9926 73.430646 -488.43116 406 13056 0 -1154.7259 -75002.628 0 -75002.628 179102.16 2735.4253 -4597.6051 -1601.9979 5835.2153 73.497447 -488.2132 407 13056 0 -1154.8198 -75002.628 0 -75002.628 179102.16 2735.4671 -4597.9644 -1601.962 5835.4067 73.549152 -488.0386 408 13056 0 -1154.8743 -75002.628 0 -75002.628 179102.16 2735.4982 -4598.2028 -1601.9185 5835.5298 73.552317 -487.94442 409 13056 0 -1154.8803 -75002.628 0 -75002.628 179102.16 2735.5064 -4598.233 -1601.9142 5835.546 73.552525 -487.9354 410 13056 0 -1154.8916 -75002.628 0 -75002.628 179102.16 2735.5206 -4598.2831 -1601.9122 5835.5708 73.562835 -487.91609 411 13056 0 -1154.9096 -75002.628 0 -75002.628 179102.16 2735.5487 -4598.3875 -1601.89 5835.6193 73.571413 -487.88022 412 13056 0 -1154.9326 -75002.628 0 -75002.628 179102.16 2735.5784 -4598.5145 -1601.8618 5835.6746 73.57489 -487.83472 413 13056 0 -1154.9886 -75002.628 0 -75002.628 179102.16 2735.6337 -4598.7645 -1601.835 5835.785 73.59684 -487.73454 414 13056 0 -1155.0116 -75002.628 0 -75002.628 179102.16 2735.6513 -4598.8499 -1601.8361 5835.8279 73.610091 -487.6959 415 13056 0 -1155.0231 -75002.628 0 -75002.628 179102.16 2735.6567 -4598.8945 -1601.8317 5835.8575 73.617028 -487.67311 416 13056 0 -1155.0454 -75002.628 0 -75002.628 179102.16 2735.6637 -4598.9741 -1601.8257 5835.911 73.636589 -487.62816 417 13056 0 -1155.0929 -75002.628 0 -75002.628 179102.16 2735.6764 -4599.1519 -1601.8032 5836.0258 73.671399 -487.53109 418 13056 0 -1155.1268 -75002.628 0 -75002.628 179102.16 2735.687 -4599.2974 -1601.7699 5836.1135 73.688001 -487.45899 419 13056 0 -1155.1851 -75002.628 0 -75002.628 179102.16 2735.7078 -4599.5365 -1601.7266 5836.2599 73.73594 -487.32988 420 13056 0 -1155.2411 -75002.628 0 -75002.628 179102.16 2735.7353 -4599.7763 -1601.6823 5836.4081 73.778613 -487.19911 421 13056 0 -1155.3564 -75002.628 0 -75002.628 179102.16 2735.8043 -4600.2967 -1601.5768 5836.7297 73.861781 -486.91858 422 13056 0 -1155.4697 -75002.628 0 -75002.628 179102.16 2735.8803 -4600.8088 -1601.4805 5837.0444 73.963087 -486.63209 423 13056 0 -1155.673 -75002.628 0 -75002.628 179102.16 2736.0099 -4601.7036 -1601.3254 5837.5814 74.131689 -486.13472 424 13056 0 -1156.0428 -75002.628 0 -75002.628 179102.16 2736.24 -4603.3225 -1601.0459 5838.5434 74.389747 -485.26351 425 13056 0 -1156.2763 -75002.628 0 -75002.628 179102.16 2736.3874 -4604.3447 -1600.8715 5839.1578 74.544944 -484.7216 426 13056 0 -1156.2847 -75002.628 0 -75002.628 179102.16 2736.3874 -4604.3642 -1600.8772 5839.1728 74.550061 -484.71317 427 13056 0 -1156.2937 -75002.628 0 -75002.628 179102.16 2736.3832 -4604.3837 -1600.8805 5839.1851 74.546605 -484.70861 428 13056 0 -1156.3035 -75002.628 0 -75002.628 179102.16 2736.3719 -4604.4059 -1600.8765 5839.1956 74.536905 -484.70206 429 13056 0 -1156.3238 -75002.628 0 -75002.628 179102.16 2736.3508 -4604.4525 -1600.8698 5839.2222 74.53379 -484.67965 430 13056 0 -1156.3277 -75002.628 0 -75002.628 179102.16 2736.3502 -4604.461 -1600.8723 5839.231 74.538846 -484.67125 431 13056 0 -1156.3335 -75002.628 0 -75002.628 179102.16 2736.3505 -4604.4735 -1600.8776 5839.2432 74.541601 -484.65806 432 13056 0 -1156.338 -75002.628 0 -75002.628 179102.16 2736.3501 -4604.4894 -1600.8746 5839.2531 74.54427 -484.64291 433 13056 0 -1156.3433 -75002.628 0 -75002.628 179102.16 2736.3495 -4604.5108 -1600.8685 5839.2647 74.544449 -484.62658 434 13056 0 -1156.3602 -75002.628 0 -75002.628 179102.16 2736.3494 -4604.5737 -1600.8563 5839.3008 74.547514 -484.5807 435 13056 0 -1156.372 -75002.628 0 -75002.628 179102.16 2736.3512 -4604.6148 -1600.8525 5839.3271 74.551108 -484.55306 436 13056 0 -1156.3769 -75002.628 0 -75002.628 179102.16 2736.3529 -4604.6334 -1600.8502 5839.3405 74.550963 -484.54417 437 13056 0 -1156.383 -75002.628 0 -75002.628 179102.16 2736.3553 -4604.6585 -1600.8458 5839.3588 74.551363 -484.53465 438 13056 0 -1156.3968 -75002.628 0 -75002.628 179102.16 2736.3595 -4604.7128 -1600.837 5839.3979 74.554981 -484.51106 439 13056 0 -1156.4099 -75002.628 0 -75002.628 179102.16 2736.3615 -4604.7649 -1600.8263 5839.4319 74.558945 -484.48417 440 13056 0 -1156.4243 -75002.628 0 -75002.628 179102.16 2736.3635 -4604.8249 -1600.8116 5839.4697 74.565295 -484.44854 441 13056 0 -1156.4467 -75002.628 0 -75002.628 179102.16 2736.3721 -4604.9117 -1600.8006 5839.5308 74.588289 -484.38594 442 13056 0 -1156.4582 -75002.628 0 -75002.628 179102.16 2736.3772 -4604.9612 -1600.7907 5839.5639 74.597973 -484.35306 443 13056 0 -1156.4633 -75002.628 0 -75002.628 179102.16 2736.3799 -4604.988 -1600.7817 5839.5788 74.604518 -484.33837 444 13056 0 -1156.4696 -75002.628 0 -75002.628 179102.16 2736.3843 -4605.0188 -1600.7742 5839.5973 74.612778 -484.32252 445 13056 0 -1156.4826 -75002.628 0 -75002.628 179102.16 2736.3934 -4605.0792 -1600.7619 5839.6338 74.623734 -484.2949 446 13056 0 -1156.4962 -75002.628 0 -75002.628 179102.16 2736.4009 -4605.1341 -1600.7555 5839.6669 74.635367 -484.26629 447 13056 0 -1156.5287 -75002.628 0 -75002.628 179102.16 2736.417 -4605.2638 -1600.7393 5839.7455 74.667079 -484.19274 448 13056 0 -1156.5742 -75002.628 0 -75002.628 179102.16 2736.4375 -4605.4552 -1600.705 5839.8617 74.713636 -484.07962 449 13056 0 -1156.6085 -75002.628 0 -75002.628 179102.16 2736.4528 -4605.6011 -1600.6771 5839.9507 74.747944 -483.99396 450 13056 0 -1156.621 -75002.628 0 -75002.628 179102.16 2736.4588 -4605.6522 -1600.6696 5839.9831 74.760617 -483.96528 451 13056 0 -1156.629 -75002.628 0 -75002.628 179102.16 2736.4631 -4605.6852 -1600.6649 5840.006 74.768583 -483.94752 452 13056 0 -1156.6373 -75002.628 0 -75002.628 179102.16 2736.4676 -4605.7218 -1600.6576 5840.0301 74.775245 -483.92882 453 13056 0 -1156.6406 -75002.628 0 -75002.628 179102.16 2736.469 -4605.738 -1600.6527 5840.0385 74.776677 -483.92128 454 13056 0 -1156.6451 -75002.628 0 -75002.628 179102.16 2736.4706 -4605.7577 -1600.6483 5840.0484 74.779188 -483.9112 455 13056 0 -1156.6512 -75002.628 0 -75002.628 179102.16 2736.4734 -4605.7838 -1600.6433 5840.0622 74.781916 -483.89796 456 13056 0 -1156.6541 -75002.628 0 -75002.628 179102.16 2736.4754 -4605.7952 -1600.6426 5840.0697 74.783539 -483.89234 457 13056 0 -1156.6591 -75002.628 0 -75002.628 179102.16 2736.4791 -4605.8146 -1600.6418 5840.0835 74.789454 -483.88161 458 13056 0 -1156.6659 -75002.628 0 -75002.628 179102.16 2736.484 -4605.8431 -1600.6385 5840.1027 74.796554 -483.86611 459 13056 0 -1156.6692 -75002.628 0 -75002.628 179102.16 2736.4857 -4605.8599 -1600.6335 5840.1119 74.798157 -483.85759 460 13056 0 -1156.6759 -75002.628 0 -75002.628 179102.16 2736.488 -4605.891 -1600.6247 5840.1275 74.802268 -483.84163 461 13056 0 -1156.6837 -75002.628 0 -75002.628 179102.16 2736.4912 -4605.9245 -1600.6178 5840.1457 74.808539 -483.82353 462 13056 0 -1156.6887 -75002.628 0 -75002.628 179102.16 2736.4942 -4605.9441 -1600.6162 5840.1585 74.813314 -483.81246 463 13056 0 -1156.6914 -75002.628 0 -75002.628 179102.16 2736.4961 -4605.9544 -1600.6159 5840.1661 74.816013 -483.80682 464 13056 0 -1156.696 -75002.628 0 -75002.628 179102.16 2736.4994 -4605.9732 -1600.6141 5840.1794 74.821321 -483.79574 465 13056 0 -1156.7289 -75002.628 0 -75002.628 179102.16 2736.5183 -4606.1142 -1600.5908 5840.2689 74.85765 -483.71458 466 13056 0 -1156.8156 -75002.628 0 -75002.628 179102.16 2736.5655 -4606.4851 -1600.5272 5840.4987 74.945865 -483.50461 467 13056 0 -1157.1589 -75002.628 0 -75002.628 179102.16 2736.7321 -4607.9333 -1600.2755 5841.3553 75.245161 -482.71559 468 13056 0 -1157.3277 -75002.628 0 -75002.628 179102.16 2736.8152 -4608.6471 -1600.1511 5841.7798 75.398906 -482.32292 469 13056 0 -1157.3262 -75002.628 0 -75002.628 179102.16 2736.8188 -4608.6452 -1600.1521 5841.7855 75.411392 -482.315 470 13056 0 -1157.3254 -75002.628 0 -75002.628 179102.16 2736.8209 -4608.6443 -1600.1529 5841.7887 75.415379 -482.31178 471 13056 0 -1157.3255 -75002.628 0 -75002.628 179102.16 2736.8214 -4608.6445 -1600.1534 5841.7897 75.414835 -482.31169 472 13056 0 -1157.3258 -75002.628 0 -75002.628 179102.16 2736.8222 -4608.6454 -1600.1541 5841.7916 75.4162 -482.31042 473 13056 0 -1157.3261 -75002.628 0 -75002.628 179102.16 2736.8228 -4608.6469 -1600.1541 5841.7933 75.417804 -482.30879 474 13056 0 -1157.3275 -75002.628 0 -75002.628 179102.16 2736.8246 -4608.6542 -1600.153 5841.7996 75.420437 -482.30394 475 13056 0 -1157.3275 -75002.628 0 -75002.628 179102.16 2736.8246 -4608.6542 -1600.153 5841.7996 75.420437 -482.30394 Loop time of 99.513 on 2 procs for 475 steps with 13056 atoms 98.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -74993.1151418063 -75002.6280813457 -75002.6280813457 Force two-norm initial, final = 3.2340839 0.00068623801 Force max component initial, final = 0.19383738 6.3843708e-05 Final line search alpha, max atom move = 0.03125 1.9951159e-06 Iterations, force evaluations = 475 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.315 | 98.411 | 98.507 | 1.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77177 | 0.8669 | 0.96202 | 10.2 | 0.87 Output | 0.04281 | 0.047859 | 0.052907 | 2.3 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1875 | | | 0.19 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 13864.5 ave 13865 max 13864 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 795332 ave 795504 max 795160 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1590664 Ave neighs/atom = 121.83395 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 475 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) = 17.13 | 17.13 | 17.13 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 475 13056 0 -1157.3275 -75002.628 0 -75002.628 179102.16 2736.8246 -4608.6542 -1600.153 5841.7996 75.420437 -482.30394 476 13056 0 -956.89746 -75002.743 0 -75002.743 179088.67 2653.5081 -4118.7128 -1405.4876 5801.6048 58.791353 -289.70916 477 13056 0 -771.30691 -75002.853 0 -75002.853 179076.18 2546.719 -3636.5108 -1224.1289 5755.3732 35.706757 -163.85878 478 13056 0 -610.34661 -75002.955 0 -75002.955 179065.35 2420.8984 -3186.7552 -1065.183 5703.8582 19.869332 -88.35917 479 13056 0 -481.73303 -75003.045 0 -75003.045 179056.7 2287.4197 -2796.3213 -936.29751 5649.8521 11.26293 -47.77743 480 13056 0 -379.1833 -75003.126 0 -75003.126 179049.81 2150.5589 -2456.5367 -831.57207 5593.371 6.6156268 -26.026055 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-3.3097653 1867 13056 0 2.3689625 -75004.819 0 -75004.819 179020.54 -4.4231724 2.6664291 8.8636309 -20.17198 -3.7925226 2.7378157 1868 13056 0 -2.9032918 -75004.819 0 -75004.819 179020.9 -6.9773834 -2.7431311 1.0106392 -19.500236 3.7023589 3.4008242 1869 13056 0 -7.8014739 -75004.819 0 -75004.819 179021.23 -7.0787004 -7.8661271 -8.4595941 -17.664065 -0.51873601 -5.3099493 1870 13056 0 -4.710452 -75004.819 0 -75004.819 179021.04 8.6353608 -5.3276359 -17.439081 -9.2832818 -0.89261888 -0.27959894 1871 13056 0 1.2595231 -75004.819 0 -75004.819 179020.64 10.132949 0.85425945 -7.208639 -5.557915 4.0914701 2.6344344 1872 13056 0 3.3672506 -75004.819 0 -75004.819 179020.5 8.8079491 3.1251767 -1.831374 -3.3910696 -2.1673029 -0.85280187 1873 13056 0 2.985893 -75004.819 0 -75004.819 179020.52 3.7335485 2.9548905 2.2692399 -1.0086593 -0.58575407 -0.75337264 1874 13056 0 1.7307407 -75004.819 0 -75004.819 179020.61 2.3197247 1.7044188 1.1680787 -0.9627067 0.7456116 0.32619961 1875 13056 0 -0.68599445 -75004.819 0 -75004.819 179020.77 -0.40289418 -0.70088423 -0.95420493 -0.82572643 -0.87074037 -0.045534995 1876 13056 0 -1.7795171 -75004.819 0 -75004.819 179020.84 -1.7207133 -1.7859316 -1.8319063 -0.72323563 -0.49073864 0.11945561 1877 13056 0 -0.77979141 -75004.819 0 -75004.819 179020.77 -0.77921445 -0.78265096 -0.77750881 -0.67073417 0.88344219 0.32682803 1878 13056 0 0.71864662 -75004.819 0 -75004.819 179020.67 0.67617705 0.7208014 0.75896141 -0.58085721 0.35976318 -0.35165118 1879 13056 0 0.59138199 -75004.819 0 -75004.819 179020.68 0.55472136 0.59336481 0.62605979 -0.57415513 0.044995637 -0.2763902 1880 13056 0 -0.37501397 -75004.819 0 -75004.819 179020.75 -0.4001917 -0.37465007 -0.35020014 -0.5246951 -0.051027521 0.73758246 1881 13056 0 -1.2987643 -75004.819 0 -75004.819 179020.81 -1.3146733 -1.3012972 -1.2803226 -0.28132058 -0.63266799 -1.5111307 1882 13056 0 -1.8693036 -75004.819 0 -75004.819 179020.85 -1.9194005 -1.8744552 -1.8140552 0.41291799 3.9984095 -0.65799779 1883 13056 0 -2.9313947 -75004.819 0 -75004.819 179020.92 -2.9144803 -2.9443845 -2.9353192 3.1723875 10.470641 0.54425321 1884 13056 0 -7.7038069 -75004.819 0 -75004.819 179021.26 -6.116436 -7.7735627 -9.2214221 25.235216 -2.0503355 -8.659902 1885 13056 0 -6.1557634 -75004.819 0 -75004.819 179021.16 -4.4108531 -6.2255957 -7.8308414 27.93453 0.32064534 -3.008832 1886 13056 0 2.1109004 -75004.819 0 -75004.819 179020.6 3.6837668 2.0693603 0.579574 25.123465 0.55441201 6.4780176 1887 13056 0 9.299055 -75004.819 0 -75004.819 179020.12 10.506986 9.2864669 8.1037118 19.794144 -6.72017 -2.5406193 1888 13056 0 10.949462 -75004.819 0 -75004.819 179020 11.557702 10.95478 10.335902 14.393413 3.2338101 -3.1573046 1889 13056 0 -3.7549323 -75004.819 0 -75004.819 179020.97 -3.7525956 -3.7524316 -3.7597698 3.279183 -1.3372859 1.680927 1890 13056 0 -4.2705041 -75004.819 0 -75004.819 179021.01 -4.43008 -4.2688368 -4.1125955 0.54694616 1.7461967 0.91544964 1891 13056 0 -2.9830031 -75004.819 0 -75004.819 179020.92 -3.1500003 -2.9808338 -2.8181751 -0.80902062 0.12906895 -1.0582864 1892 13056 0 0.026431149 -75004.819 0 -75004.819 179020.72 -0.076216341 0.031720514 0.12378927 -0.97451589 -0.11990006 0.97640751 1893 13056 0 1.4974029 -75004.819 0 -75004.819 179020.62 1.4376192 1.5021647 1.5524249 -0.97172608 -0.22473534 0.014693122 1894 13056 0 0.43125884 -75004.819 0 -75004.819 179020.69 0.38099577 0.43184658 0.48093416 -0.88842586 1.0463187 -0.23154543 1895 13056 0 -0.97084955 -75004.819 0 -75004.819 179020.78 -0.96867998 -0.97487771 -0.96899096 -0.76796023 -0.23644639 -0.91349816 1896 13056 0 -1.4044794 -75004.819 0 -75004.819 179020.81 -1.3777804 -1.4092416 -1.4264163 -0.58883617 0.21454389 1.2904425 1897 13056 0 1.0847967 -75004.819 0 -75004.819 179020.65 1.2164979 1.0866065 0.95128592 0.78631233 -3.2988607 1.8377394 1898 13056 0 9.6447057 -75004.819 0 -75004.819 179020.08 9.8132059 9.668464 9.452447 6.3812679 3.0520406 3.4959377 1899 13056 0 12.824128 -75004.819 0 -75004.819 179019.87 13.181585 12.854766 12.436032 12.00111 -0.071298958 -2.2528821 1900 13056 0 -5.1523286 -75004.819 0 -75004.819 179021.08 -4.4132267 -5.1696278 -5.8741314 17.377683 -1.3520785 0.011875663 1901 13056 0 -6.1668778 -75004.819 0 -75004.819 179021.15 -5.341485 -6.1986662 -6.9604821 17.95552 4.5079843 2.4664172 1902 13056 0 9.3709445 -75004.819 0 -75004.819 179020.11 13.192311 9.1517742 5.7687484 20.59493 -19.407818 -18.81955 1903 13056 0 70.518675 -75004.82 0 -75004.82 179016.02 85.33513 69.529539 56.691357 30.687401 -11.92425 -35.339416 1904 13056 0 66.443272 -75004.82 0 -75004.82 179016.3 83.868513 65.234267 50.227037 34.914673 32.620882 9.8549227 1905 13056 0 -23.209392 -75004.82 0 -75004.82 179022.29 -3.7485649 -24.523506 -41.356104 45.22282 -29.057526 59.666034 1906 13056 0 -119.57935 -75004.82 0 -75004.82 179028.73 -104.40809 -120.61676 -133.7132 58.365698 -31.939441 42.626285 1907 13056 0 -80.828516 -75004.821 0 -75004.821 179026.14 -71.580026 -81.454694 -89.450828 62.131049 43.054874 -1.8840743 1908 13056 0 -37.705416 -75004.821 0 -75004.821 179023.25 -30.95957 -38.053898 -44.102782 62.604816 12.325606 -37.370874 1909 13056 0 -22.403059 -75004.821 0 -75004.821 179022.22 -15.917306 -22.679452 -28.612419 60.553393 -2.5887574 -7.8677968 1910 13056 0 -8.5017536 -75004.821 0 -75004.821 179021.29 -3.0288203 -8.7108855 -13.765555 57.901518 7.7001175 6.2403879 1911 13056 0 9.4055211 -75004.821 0 -75004.821 179020.08 13.584742 9.2956534 5.3361684 52.799008 -14.086056 -1.1710887 1912 13056 0 33.318421 -75004.821 0 -75004.821 179018.47 34.50274 33.372534 32.079989 42.473987 -13.2698 -2.0963838 1913 13056 0 26.65096 -75004.821 0 -75004.821 179018.92 27.171237 26.705652 26.075992 39.734936 6.8579933 4.5834671 1914 13056 0 -3.7493196 -75004.821 0 -75004.821 179020.95 -3.0602452 -3.7620661 -4.4256474 34.103132 -1.4838487 -5.4451928 1915 13056 0 -11.797158 -75004.821 0 -75004.821 179021.48 -10.624377 -11.847939 -12.919158 28.224736 7.7565875 9.8554817 1916 13056 0 -19.555219 -75004.821 0 -75004.821 179021.99 -17.177393 -19.668558 -21.819707 16.718899 0.68082073 18.133445 1917 13056 0 -14.379144 -75004.821 0 -75004.821 179021.64 -11.744607 -14.499194 -16.89363 11.335654 -8.3728609 1.7432392 1918 13056 0 -8.8039158 -75004.821 0 -75004.821 179021.27 -6.5752806 -8.9070316 -10.929435 10.107257 1.956305 0.46198413 1919 13056 0 1.2546126 -75004.821 0 -75004.821 179020.59 2.7959179 1.1990197 -0.23109977 9.1303794 -2.1302063 -3.1954329 1920 13056 0 4.7145099 -75004.821 0 -75004.821 179020.36 5.7904876 4.6834091 3.6696328 8.5299683 0.20725453 -1.1105058 1921 13056 0 1.735029 -75004.821 0 -75004.821 179020.56 2.4724401 1.7131395 1.0195074 7.8611661 0.5156488 1.4384355 1922 13056 0 0.57321418 -75004.821 0 -75004.821 179020.63 1.2127091 0.55327889 -0.046345441 7.5463727 -0.85782219 -0.062541149 1923 13056 0 -0.73087496 -75004.821 0 -75004.821 179020.72 -0.3014507 -0.74675142 -1.1444228 6.8931182 1.3686882 -0.17706938 1924 13056 0 -3.5184462 -75004.821 0 -75004.821 179020.91 -3.6265451 -3.5176151 -3.4111786 4.2421685 -1.2272988 -2.3464979 1925 13056 0 -3.9401449 -75004.821 0 -75004.821 179020.93 -4.5125644 -3.9222617 -3.3856087 1.5340524 0.7167148 0.15335487 1926 13056 0 -0.31826977 -75004.821 0 -75004.821 179020.69 -0.78868983 -0.29679497 0.1306755 0.1434496 -1.7270736 0.090431168 1927 13056 0 1.5780369 -75004.821 0 -75004.821 179020.56 1.1824597 1.5987459 1.9529051 -0.56183203 -0.58921792 0.62642899 1928 13056 0 1.4773281 -75004.821 0 -75004.821 179020.57 1.0888488 1.4973711 1.8457644 -0.56049051 -0.4350999 0.57488197 1929 13056 0 1.2219627 -75004.821 0 -75004.821 179020.58 0.85407612 1.2402722 1.5715396 -0.55701085 -0.13773364 0.42392032 1930 13056 0 0.0040991785 -75004.821 0 -75004.821 179020.67 -0.23250486 0.01347899 0.23132341 -0.53936666 0.26974894 -0.4463686 1931 13056 0 -0.98332661 -75004.821 0 -75004.821 179020.73 -0.97199019 -0.9856095 -0.99238014 -0.51615373 -0.73435873 -0.15508376 1932 13056 0 -1.6022995 -75004.821 0 -75004.821 179020.77 -1.2974451 -1.6188502 -1.8906033 -0.45126399 0.54740623 1.2300917 1933 13056 0 -0.74392809 -75004.821 0 -75004.821 179020.72 8.3600838 -1.1445787 -9.4472893 3.3026256 -0.24866911 -2.3329404 1934 13056 0 1.9045854 -75004.821 0 -75004.821 179020.55 12.024421 1.4682043 -7.7788689 8.5608446 4.6017967 7.530958 1935 13056 0 3.9629748 -75004.821 0 -75004.821 179020.42 13.757242 3.5518401 -5.4201579 14.199358 0.27918489 8.9496819 1936 13056 0 2.5618409 -75004.821 0 -75004.821 179020.51 10.691706 2.219457 -5.2256407 14.962179 -2.9232345 -0.28512772 1937 13056 0 1.1754695 -75004.821 0 -75004.821 179020.6 7.5430909 0.9040081 -4.9206904 14.920081 2.4053586 -0.28196064 1938 13056 0 -3.9791006 -75004.821 0 -75004.821 179020.94 -5.2468384 -3.9199976 -2.7704657 13.86904 -2.0105275 -3.8725174 1939 13056 0 -4.2629225 -75004.821 0 -75004.821 179020.96 -8.0306666 -4.0941576 -0.6639432 12.96998 1.0221263 -0.34413383 1940 13056 0 2.6623129 -75004.821 0 -75004.821 179020.49 0.047232556 2.7980861 5.14162 9.9555085 -4.2125726 1.9677662 1941 13056 0 7.7206376 -75004.821 0 -75004.821 179020.15 6.549455 7.7992637 8.813194 6.8753698 -1.1313224 4.2100447 1942 13056 0 3.7865731 -75004.821 0 -75004.821 179020.42 3.5406331 3.8085024 4.010584 5.3445156 2.202947 -1.6566879 1943 13056 0 0.57026777 -75004.821 0 -75004.821 179020.63 0.83480243 0.56399901 0.31200188 4.5420728 -0.97167743 -3.2012078 1944 13056 0 -2.0947523 -75004.821 0 -75004.821 179020.81 -1.5017666 -2.120851 -2.6616394 3.7164768 0.27518316 0.77886522 1945 13056 0 -1.5586046 -75004.821 0 -75004.821 179020.77 -0.83966363 -1.5903768 -2.2457735 2.2941748 -1.3562278 1.6117949 1946 13056 0 0.16050122 -75004.821 0 -75004.821 179020.66 0.71375251 0.13374773 -0.36599659 0.96601946 1.5116821 0.57284119 1947 13056 0 0.9361139 -75004.821 0 -75004.821 179020.6 1.3722617 0.91516269 0.52091733 0.32040645 0.42069978 -1.0313551 1948 13056 0 0.58201635 -75004.821 0 -75004.821 179020.63 0.91023703 0.56703664 0.26877538 0.16530142 -0.60551892 -0.26186595 1949 13056 0 -0.015672936 -75004.821 0 -75004.821 179020.67 0.13080567 -0.023117479 -0.154707 0.072931829 0.68526087 1.1229026 1950 13056 0 -0.8637563 -75004.821 0 -75004.821 179020.72 -0.98257682 -0.85958495 -0.74910714 -0.044427672 1.1371571 1.7889386 1951 13056 0 -1.2771109 -75004.821 0 -75004.821 179020.75 -1.5708761 -1.2642492 -0.99620751 -0.12361732 -0.47614643 0.50837048 1952 13056 0 -0.62911719 -75004.821 0 -75004.821 179020.71 -0.93135133 -0.61584328 -0.34015696 -0.1483981 0.15580442 -0.36420193 1953 13056 0 1.7456292 -75004.821 0 -75004.821 179020.55 1.7885556 1.7470438 1.7012883 -0.23773301 -0.49273757 0.45823232 1954 13056 0 3.4804408 -75004.821 0 -75004.821 179020.43 4.0908072 3.454814 2.8957012 -0.36304135 1.605934 1.2014503 1955 13056 0 7.8775171 -75004.821 0 -75004.821 179020.14 11.959373 7.6842246 3.9889535 -1.0000451 -1.3652675 -4.1579481 1956 13056 0 8.8504537 -75004.821 0 -75004.821 179020.08 22.99765 8.1482897 -4.5945788 -2.9664422 5.1813739 -0.51944844 1957 13056 0 4.2910036 -75004.821 0 -75004.821 179020.38 22.058722 3.4093151 -12.595026 -3.488693 -4.4529473 -1.1298909 1958 13056 0 -13.312248 -75004.821 0 -75004.821 179021.56 0.91266932 -14.040387 -26.809026 -1.922584 5.9710017 10.220961 1959 13056 0 -34.461661 -75004.821 0 -75004.821 179022.97 -32.87596 -34.566557 -35.942467 2.9505187 -7.4350001 -0.33858829 1960 13056 0 -30.515645 -75004.821 0 -75004.821 179022.7 -74.006276 -28.343698 10.803039 19.626066 24.075555 -13.579647 1961 13056 0 -12.862223 -75004.822 0 -75004.822 179021.5 -94.513242 -8.7076889 64.634261 34.557592 10.284399 -25.858251 1962 13056 0 0.14236847 -75004.822 0 -75004.822 179020.63 -71.420659 3.8307872 68.016977 32.607953 -14.409567 1.1005342 1963 13056 0 4.1876715 -75004.822 0 -75004.822 179020.37 -47.917772 6.8568339 53.623953 27.159604 14.052466 18.193204 1964 13056 0 5.5872984 -75004.822 0 -75004.822 179020.28 -3.5675058 6.0480233 14.281378 15.370842 -14.470103 -12.36414 1965 13056 0 4.0503106 -75004.822 0 -75004.822 179020.39 16.807314 3.3685778 -8.0249599 8.7591357 1.3942963 -7.8522024 1966 13056 0 2.0329606 -75004.822 0 -75004.822 179020.52 14.580578 1.3736821 -9.8553781 8.2031093 1.9516713 0.64264435 1967 13056 0 0.086253771 -75004.822 0 -75004.822 179020.65 8.4230587 -0.33818274 -7.8261147 8.5433446 -5.917175 -1.7810331 1968 13056 0 -3.1915197 -75004.822 0 -75004.822 179020.87 -3.7417017 -3.1355311 -2.6973264 9.1267512 -4.4375391 0.13080568 1969 13056 0 -2.326966 -75004.822 0 -75004.822 179020.81 -2.8455941 -2.2783297 -1.8569743 8.9287172 1.189749 1.554882 1970 13056 0 0.32979288 -75004.822 0 -75004.822 179020.63 0.22084713 0.35101555 0.41751597 8.1977517 1.5372422 -1.2340815 1971 13056 0 0.73884295 -75004.822 0 -75004.822 179020.6 0.82289886 0.74969684 0.64393316 7.8130426 -0.65789486 -1.3984736 1972 13056 0 0.49619241 -75004.822 0 -75004.822 179020.62 0.78864724 0.49201064 0.20791935 7.037639 0.54426069 1.6531043 1973 13056 0 -1.0520188 -75004.822 0 -75004.822 179020.72 -0.11044617 -1.1036551 -1.9419551 4.1205462 -2.4741262 1.2811142 1974 13056 0 -1.8933125 -75004.822 0 -75004.822 179020.77 -0.62561709 -1.9774039 -3.0769166 1.2796015 1.0197719 0.90379488 1975 13056 0 -1.1908964 -75004.822 0 -75004.822 179020.73 -0.023417058 -1.2686276 -2.2806444 -0.056753421 -0.39050569 -1.3200248 1976 13056 0 0.35170541 -75004.822 0 -75004.822 179020.62 1.0559185 0.30586534 -0.30666757 -1.3431555 0.0034827339 -0.9240969 1977 13056 0 0.0092091979 -75004.822 0 -75004.822 179020.64 0.39824626 -0.015996689 -0.35462197 -1.2084456 0.49073928 1.2869521 1978 13056 0 0.0092091979 -75004.822 0 -75004.822 179020.64 0.39824626 -0.015996689 -0.35462197 -1.2084456 0.49073928 1.2869521 Loop time of 554.335 on 2 procs for 1503 steps with 13056 atoms 98.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -75002.6280813457 -75004.8218915022 -75004.8218915022 Force two-norm initial, final = 785.3579 0.63102671 Force max component initial, final = 515.18664 0.4987285 Final line search alpha, max atom move = 6.8025992e-08 3.3926501e-08 Iterations, force evaluations = 1503 10875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.36 | 545.96 | 546.56 | 2.6 | 98.49 Neigh | 0.025684 | 0.026155 | 0.026626 | 0.3 | 0.00 Comm | 4.0567 | 4.6613 | 5.2658 | 28.0 | 0.84 Output | 0.13213 | 0.14497 | 0.1578 | 3.4 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.543 | | | 0.64 Nlocal: 6528 ave 6552 max 6504 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 13857.5 ave 13890 max 13825 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 798136 ave 804256 max 792016 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1596272 Ave neighs/atom = 122.26348 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:10:54