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_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (74.47666 111.8905 26.865673) with tilt (0 -0.48558822 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms reading velocities ... 16320 velocities read_data CPU = 0.299 seconds Changing box ... triclinic box = (0 0 0) to (74.47666 111.8905 26.865673) with tilt (0 -0.48558822 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_306597220004_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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 17 26 7 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) = 17.08 | 17.08 | 17.08 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 16320 0 1126.3577 -93742.901 0 -93742.901 223877.84 3998.3447 1474.0743 -2093.3461 1404.7677 -133.28082 -88.56081 1 16320 0 1094.8367 -93743.515 0 -93743.515 223877.84 3975.4227 1430.146 -2121.0585 1423.5532 -135.2019 -91.676516 2 16320 0 1065.0907 -93744.046 0 -93744.046 223877.84 3946.7143 1376.5112 -2127.9533 1444.9736 -140.57072 -96.44588 3 16320 0 1046.8672 -93744.303 0 -93744.303 223877.84 3934.3859 1347.1022 -2140.8864 1458.8169 -144.18874 -98.45001 4 16320 0 1025.2388 -93744.64 0 -93744.64 223877.84 3909.9961 1289.5557 -2123.8355 1482.8921 -146.91928 -100.32237 5 16320 0 975.71162 -93745.133 0 -93745.133 223877.84 3873.3135 1168.5878 -2114.7664 1553.3781 -141.82954 -98.174935 6 16320 0 921.67643 -93745.515 0 -93745.515 223877.84 3826.9318 1030.3784 -2092.281 1643.837 -125.79514 -91.835115 7 16320 0 905.53563 -93745.796 0 -93745.796 223877.84 3810.2126 997.07113 -2090.6768 1658.5328 -123.58344 -92.714408 8 16320 0 865.20599 -93746.44 0 -93746.44 223877.84 3776.0345 904.57482 -2084.9913 1702.9436 -119.11452 -101.01759 9 16320 0 842.0754 -93746.856 0 -93746.856 223877.84 3751.1278 830.26545 -2055.1671 1755.4191 -126.48912 -118.91969 10 16320 0 816.90006 -93747.189 0 -93747.189 223877.84 3725.2952 739.80907 -2014.4041 1833.2488 -148.69034 -151.63366 11 16320 0 783.05138 -93747.527 0 -93747.527 223877.84 3689.4208 621.42151 -1961.6882 1940.2264 -167.9273 -194.06556 12 16320 0 748.70503 -93747.905 0 -93747.905 223877.84 3650.8778 502.55716 -1907.3199 2038.0796 -164.22248 -210.10088 13 16320 0 704.91264 -93748.381 0 -93748.381 223877.84 3612.4546 392.56559 -1890.2822 2120.0508 -143.92154 -199.04229 14 16320 0 683.42844 -93748.628 0 -93748.628 223877.84 3595.7103 339.94518 -1885.3702 2159.5323 -132.67209 -187.62801 15 16320 0 676.99754 -93748.829 0 -93748.829 223877.84 3591.5234 318.28412 -1878.8149 2172.155 -125.98835 -173.59926 16 16320 0 667.21479 -93748.964 0 -93748.964 223877.84 3587.584 292.5816 -1878.5212 2198.3521 -121.5716 -162.38278 17 16320 0 655.75335 -93749.065 0 -93749.065 223877.84 3578.5691 263.45939 -1874.7685 2229.7019 -118.67323 -157.69381 18 16320 0 642.66752 -93749.217 0 -93749.217 223877.84 3562.0848 225.43558 -1859.5178 2263.4563 -115.90916 -158.19367 19 16320 0 632.59176 -93749.33 0 -93749.33 223877.84 3547.266 191.14001 -1840.6308 2289.7044 -115.16481 -159.04667 20 16320 0 623.92347 -93749.412 0 -93749.412 223877.84 3534.392 163.84498 -1826.4666 2312.3748 -114.62411 -160.46256 21 16320 0 620.87761 -93749.478 0 -93749.478 223877.84 3532.1756 158.89814 -1828.4409 2315.9256 -114.28655 -161.27669 22 16320 0 618.51822 -93749.51 0 -93749.51 223877.84 3531.5318 152.73947 -1828.7166 2323.3271 -113.22921 -162.15535 23 16320 0 614.99079 -93749.546 0 -93749.546 223877.84 3529.2569 138.4884 -1822.773 2339.8335 -110.33138 -162.75313 24 16320 0 606.08668 -93749.62 0 -93749.62 223877.84 3523.1148 101.94203 -1806.7968 2383.0354 -102.42 -164.99069 25 16320 0 601.40926 -93749.688 0 -93749.688 223877.84 3518.1 88.004257 -1801.8765 2395.965 -100.15902 -166.44095 26 16320 0 592.03242 -93749.769 0 -93749.769 223877.84 3503.5214 61.155057 -1788.5792 2415.3107 -96.615408 -168.67973 27 16320 0 588.13556 -93749.8 0 -93749.8 223877.84 3497.5265 47.995695 -1781.1156 2425.7339 -94.70396 -170.00273 28 16320 0 586.85347 -93749.839 0 -93749.839 223877.84 3498.0852 42.302919 -1779.8277 2431.4366 -93.994821 -171.61907 29 16320 0 584.53063 -93749.86 0 -93749.86 223877.84 3498.7031 35.829955 -1780.9411 2438.0492 -93.545132 -173.56701 30 16320 0 578.09017 -93749.902 0 -93749.902 223877.84 3498.5702 13.667028 -1777.9667 2459.8643 -90.605869 -179.14653 31 16320 0 561.18799 -93750.01 0 -93750.01 223877.84 3491.7682 -50.383894 -1757.8203 2519.2522 -80.192748 -191.56968 32 16320 0 533.89792 -93750.192 0 -93750.192 223877.84 3469.1776 -143.6672 -1723.8166 2597.4327 -68.006337 -204.83223 33 16320 0 503.58766 -93750.37 0 -93750.37 223877.84 3440.8968 -248.92387 -1681.2099 2689.5502 -52.354488 -218.09071 34 16320 0 498.72219 -93750.434 0 -93750.434 223877.84 3437.942 -265.34768 -1676.4278 2705.2677 -50.686018 -219.99718 35 16320 0 496.46467 -93750.457 0 -93750.457 223877.84 3437.8145 -273.17441 -1675.2461 2713.7493 -50.978463 -220.90118 36 16320 0 495.94419 -93750.478 0 -93750.478 223877.84 3437.6653 -274.34239 -1675.4903 2714.5123 -51.628137 -220.7056 37 16320 0 496.04014 -93750.484 0 -93750.484 223877.84 3437.9149 -275.54547 -1674.249 2715.1297 -51.822494 -219.88387 38 16320 0 494.99637 -93750.496 0 -93750.496 223877.84 3438.3019 -279.82263 -1673.4902 2717.7982 -53.031688 -218.42809 39 16320 0 492.72016 -93750.516 0 -93750.516 223877.84 3439.4644 -291.59438 -1669.7095 2724.553 -54.369411 -213.66068 40 16320 0 490.8305 -93750.526 0 -93750.526 223877.84 3440.318 -302.11344 -1665.7131 2730.1104 -55.728352 -209.64527 41 16320 0 490.10797 -93750.537 0 -93750.537 223877.84 3439.7084 -304.36423 -1665.0203 2730.6683 -56.215715 -209.43234 42 16320 0 487.98945 -93750.555 0 -93750.555 223877.84 3438.2987 -310.64242 -1663.688 2732.1044 -55.900354 -209.18604 43 16320 0 486.04362 -93750.567 0 -93750.567 223877.84 3437.7315 -316.51128 -1663.0894 2733.7299 -55.545149 -209.02037 44 16320 0 483.77172 -93750.576 0 -93750.576 223877.84 3438.0494 -323.00037 -1663.7339 2736.3592 -55.850156 -209.21843 45 16320 0 481.08654 -93750.587 0 -93750.587 223877.84 3439.8349 -331.09457 -1665.4807 2741.1844 -56.485194 -208.75892 46 16320 0 478.22707 -93750.601 0 -93750.601 223877.84 3441.3284 -341.98747 -1664.6597 2746.9332 -56.512794 -207.17133 47 16320 0 476.2735 -93750.614 0 -93750.614 223877.84 3440.3307 -348.84048 -1662.6697 2750.2625 -55.782617 -205.81507 48 16320 0 474.66647 -93750.625 0 -93750.625 223877.84 3439.1852 -353.91527 -1661.2705 2753.3579 -55.171896 -204.60873 49 16320 0 474.12634 -93750.632 0 -93750.632 223877.84 3438.2239 -357.85727 -1657.9876 2755.4123 -54.511217 -203.2612 50 16320 0 473.09712 -93750.641 0 -93750.641 223877.84 3437.6406 -364.4829 -1653.8664 2759.8802 -53.782301 -201.33394 51 16320 0 467.5036 -93750.664 0 -93750.664 223877.84 3436.321 -388.65751 -1645.1527 2777.3773 -52.167827 -195.59755 52 16320 0 459.95366 -93750.679 0 -93750.679 223877.84 3435.4589 -418.05265 -1637.5453 2797.7627 -50.934305 -189.11711 53 16320 0 450.29189 -93750.694 0 -93750.694 223877.84 3434.4443 -456.42918 -1627.1394 2823.5752 -48.497024 -180.77894 54 16320 0 445.89694 -93750.719 0 -93750.719 223877.84 3433.431 -470.99672 -1624.7435 2831.457 -47.692445 -178.44087 55 16320 0 440.82751 -93750.749 0 -93750.749 223877.84 3431.2478 -483.57062 -1625.1947 2835.8023 -47.562858 -177.85013 56 16320 0 434.34131 -93750.773 0 -93750.773 223877.84 3429.3253 -499.86518 -1626.4362 2842.1101 -46.608831 -177.16969 57 16320 0 433.13627 -93750.778 0 -93750.778 223877.84 3429.3944 -502.72155 -1627.264 2843.7681 -46.416294 -177.03129 58 16320 0 433.01839 -93750.782 0 -93750.782 223877.84 3429.7234 -502.69081 -1627.9774 2844.6457 -46.492189 -176.94089 59 16320 0 433.03365 -93750.785 0 -93750.785 223877.84 3429.9065 -502.94583 -1627.8597 2845.7245 -46.284198 -176.51567 60 16320 0 432.93189 -93750.786 0 -93750.786 223877.84 3429.7017 -503.49935 -1627.4067 2846.9828 -46.124885 -175.91751 61 16320 0 432.70479 -93750.787 0 -93750.787 223877.84 3429.1615 -504.24694 -1626.8002 2847.5407 -45.937445 -175.55282 62 16320 0 432.38931 -93750.788 0 -93750.788 223877.84 3428.499 -505.38739 -1625.9437 2848.3083 -45.661686 -175.05804 63 16320 0 431.87785 -93750.789 0 -93750.789 223877.84 3427.9354 -506.90284 -1625.399 2849.3639 -45.569699 -174.66704 64 16320 0 428.79577 -93750.793 0 -93750.793 223877.84 3425.7827 -515.80428 -1623.5911 2856.2458 -44.81739 -172.60332 65 16320 0 425.31386 -93750.797 0 -93750.797 223877.84 3423.4321 -525.84339 -1621.6472 2863.9547 -44.286786 -170.34538 66 16320 0 424.34048 -93750.802 0 -93750.802 223877.84 3422.7265 -528.67848 -1621.0266 2865.8629 -44.528705 -169.71499 67 16320 0 424.10955 -93750.806 0 -93750.806 223877.84 3422.5774 -529.7548 -1620.494 2866.569 -44.671207 -169.14062 68 16320 0 423.86674 -93750.807 0 -93750.807 223877.84 3422.4954 -530.32182 -1620.5733 2866.9955 -44.815819 -168.75134 69 16320 0 423.35067 -93750.807 0 -93750.807 223877.84 3422.216 -531.35418 -1620.8098 2867.7495 -45.062733 -167.89173 70 16320 0 423.18084 -93750.808 0 -93750.808 223877.84 3422.0161 -531.70412 -1620.7694 2867.928 -45.061721 -167.54522 71 16320 0 422.98893 -93750.809 0 -93750.809 223877.84 3421.7409 -532.10046 -1620.6736 2868.0733 -45.032279 -167.18667 72 16320 0 422.74058 -93750.809 0 -93750.809 223877.84 3421.426 -532.60131 -1620.603 2868.2786 -45.084041 -166.73211 73 16320 0 422.06205 -93750.81 0 -93750.81 223877.84 3420.6659 -534.12089 -1620.3589 2868.9424 -45.284457 -165.27845 74 16320 0 420.75094 -93750.811 0 -93750.811 223877.84 3419.5267 -537.20164 -1620.0722 2870.4233 -45.767207 -162.18755 75 16320 0 419.10196 -93750.813 0 -93750.813 223877.84 3418.7161 -541.09166 -1620.3186 2872.6253 -46.56946 -158.5336 76 16320 0 418.09644 -93750.816 0 -93750.816 223877.84 3418.2667 -543.84935 -1620.1281 2874.2732 -46.805919 -155.67153 77 16320 0 417.55597 -93750.817 0 -93750.817 223877.84 3417.8933 -545.59152 -1619.6339 2875.227 -46.927253 -154.07419 78 16320 0 416.4261 -93750.818 0 -93750.818 223877.84 3417.0358 -549.06795 -1618.6896 2877.1348 -47.017847 -151.01899 79 16320 0 415.58731 -93750.819 0 -93750.819 223877.84 3416.373 -551.73698 -1617.8741 2878.5648 -47.042065 -148.57531 80 16320 0 415.39745 -93750.82 0 -93750.82 223877.84 3416.2127 -552.32745 -1617.6929 2878.805 -47.083149 -148.00667 81 16320 0 415.21085 -93750.82 0 -93750.82 223877.84 3416.1842 -552.48905 -1618.0626 2878.8561 -47.266211 -147.93587 82 16320 0 415.05501 -93750.821 0 -93750.821 223877.84 3416.1969 -552.60505 -1618.4268 2878.9422 -47.351215 -147.86665 83 16320 0 414.89694 -93750.821 0 -93750.821 223877.84 3416.1727 -552.74366 -1618.7383 2879.0308 -47.437608 -147.76051 84 16320 0 414.89192 -93750.821 0 -93750.821 223877.84 3416.1404 -552.77354 -1618.6911 2879.0367 -47.43193 -147.72688 85 16320 0 414.86861 -93750.821 0 -93750.821 223877.84 3416.0496 -552.88352 -1618.5602 2879.0872 -47.398642 -147.59629 86 16320 0 414.66037 -93750.821 0 -93750.821 223877.84 3415.6665 -553.48337 -1618.202 2879.4472 -47.219031 -146.91043 87 16320 0 414.1918 -93750.822 0 -93750.822 223877.84 3415.3029 -554.30312 -1618.4244 2880.0357 -47.116433 -146.02105 88 16320 0 413.27976 -93750.823 0 -93750.823 223877.84 3414.32 -556.20218 -1618.2786 2881.2229 -47.070177 -143.78091 89 16320 0 412.10641 -93750.823 0 -93750.823 223877.84 3413.1847 -558.66552 -1618.1999 2882.8774 -46.899363 -140.61374 90 16320 0 411.15392 -93750.824 0 -93750.824 223877.84 3412.4186 -560.56358 -1618.3932 2884.2103 -46.677101 -138.04484 91 16320 0 410.7693 -93750.825 0 -93750.825 223877.84 3411.8587 -561.57526 -1617.9755 2884.7095 -46.60926 -136.62224 92 16320 0 410.53502 -93750.825 0 -93750.825 223877.84 3411.5818 -562.16549 -1617.8113 2885.0371 -46.500455 -135.69847 93 16320 0 410.45405 -93750.825 0 -93750.825 223877.84 3411.5518 -562.30918 -1617.8804 2885.1409 -46.453104 -135.42644 94 16320 0 410.39164 -93750.825 0 -93750.825 223877.84 3411.4634 -562.47532 -1617.8131 2885.1827 -46.475439 -135.10493 95 16320 0 410.31308 -93750.825 0 -93750.825 223877.84 3411.419 -562.66681 -1617.813 2885.2798 -46.445888 -134.64832 96 16320 0 410.10635 -93750.826 0 -93750.826 223877.84 3411.2778 -563.20887 -1617.7499 2885.534 -46.410109 -133.31955 97 16320 0 409.6791 -93750.826 0 -93750.826 223877.84 3410.9535 -564.39647 -1617.5197 2886.0944 -46.311423 -130.26898 98 16320 0 409.47267 -93750.826 0 -93750.826 223877.84 3410.7993 -564.95831 -1617.423 2886.3662 -46.248692 -128.79921 99 16320 0 409.45877 -93750.826 0 -93750.826 223877.84 3410.7865 -564.97483 -1617.4354 2886.3758 -46.233301 -128.74246 100 16320 0 409.42544 -93750.826 0 -93750.826 223877.84 3410.736 -565.0081 -1617.4515 2886.3879 -46.201974 -128.60991 101 16320 0 409.27352 -93750.826 0 -93750.826 223877.84 3410.4543 -565.1772 -1617.4565 2886.4309 -46.112748 -127.95863 102 16320 0 409.22834 -93750.826 0 -93750.826 223877.84 3410.374 -565.2467 -1617.4423 2886.4842 -46.103415 -127.6251 103 16320 0 409.18983 -93750.826 0 -93750.826 223877.84 3410.3723 -565.3206 -1617.4822 2886.5789 -46.048124 -127.23921 104 16320 0 409.1353 -93750.826 0 -93750.826 223877.84 3410.3338 -565.43789 -1617.49 2886.66 -46.016243 -126.79617 105 16320 0 408.9905 -93750.826 0 -93750.826 223877.84 3410.1606 -565.7399 -1617.4492 2886.7863 -45.973957 -125.87157 106 16320 0 408.59863 -93750.827 0 -93750.827 223877.84 3409.7359 -566.60484 -1617.3351 2887.1785 -45.714964 -123.08458 107 16320 0 407.72687 -93750.827 0 -93750.827 223877.84 3408.6958 -568.52869 -1616.9865 2887.9596 -45.252288 -116.71509 108 16320 0 406.11592 -93750.828 0 -93750.828 223877.84 3407.1194 -571.65967 -1617.112 2889.4173 -44.509396 -106.06915 109 16320 0 405.33059 -93750.828 0 -93750.828 223877.84 3406.3247 -573.20226 -1617.1307 2890.1366 -44.087764 -100.65505 110 16320 0 405.33499 -93750.828 0 -93750.828 223877.84 3406.2667 -573.20616 -1617.0555 2890.1047 -44.063806 -100.55942 111 16320 0 405.22004 -93750.828 0 -93750.828 223877.84 3406.1009 -573.26191 -1617.1788 2890.1035 -44.010629 -100.18825 112 16320 0 405.16985 -93750.828 0 -93750.828 223877.84 3406.0194 -573.30107 -1617.2088 2890.1049 -43.918569 -99.879566 113 16320 0 405.11514 -93750.828 0 -93750.828 223877.84 3405.9239 -573.33822 -1617.2402 2890.1272 -43.808378 -99.483733 114 16320 0 405.06861 -93750.828 0 -93750.828 223877.84 3405.8419 -573.39544 -1617.2406 2890.1499 -43.704999 -99.121378 115 16320 0 404.96419 -93750.828 0 -93750.828 223877.84 3405.6242 -573.55045 -1617.1812 2890.21 -43.398789 -98.052482 116 16320 0 404.91146 -93750.828 0 -93750.828 223877.84 3405.5354 -573.62108 -1617.1799 2890.2428 -43.258686 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223877.84 3400.0493 -572.08143 -1614.9354 2881.092 53.115459 82.03417 263 16320 0 404.34223 -93750.83 0 -93750.83 223877.84 3400.046 -572.08128 -1614.9381 2881.0936 53.123755 82.099479 264 16320 0 404.34114 -93750.83 0 -93750.83 223877.84 3400.0433 -572.08117 -1614.9388 2881.0935 53.13445 82.165272 265 16320 0 404.34088 -93750.83 0 -93750.83 223877.84 3400.0405 -572.08082 -1614.9371 2881.092 53.150032 82.251903 266 16320 0 404.34076 -93750.83 0 -93750.83 223877.84 3400.0403 -572.08158 -1614.9364 2881.0902 53.157374 82.286308 267 16320 0 404.34045 -93750.83 0 -93750.83 223877.84 3400.0392 -572.08413 -1614.9337 2881.0858 53.171947 82.350445 268 16320 0 404.33959 -93750.83 0 -93750.83 223877.84 3400.0378 -572.08604 -1614.933 2881.0819 53.184925 82.403675 269 16320 0 404.33893 -93750.83 0 -93750.83 223877.84 3400.0374 -572.08626 -1614.9344 2881.0794 53.194491 82.44161 270 16320 0 404.33915 -93750.83 0 -93750.83 223877.84 3400.0377 -572.08541 -1614.9348 2881.079 53.196902 82.449565 271 16320 0 404.33999 -93750.83 0 -93750.83 223877.84 3400.0373 -572.08348 -1614.9338 2881.0771 53.206486 82.480928 272 16320 0 404.34076 -93750.83 0 -93750.83 223877.84 3400.0361 -572.07819 -1614.9356 2881.072 53.235475 82.58282 273 16320 0 404.34234 -93750.83 0 -93750.83 223877.84 3400.028 -572.06592 -1614.9351 2881.0546 53.330645 82.925522 274 16320 0 404.34293 -93750.83 0 -93750.83 223877.84 3400.0129 -572.06092 -1614.9232 2881.034 53.4522 83.380949 275 16320 0 404.34207 -93750.83 0 -93750.83 223877.84 3399.9946 -572.05502 -1614.9134 2881.01 53.605924 83.980119 276 16320 0 404.34283 -93750.83 0 -93750.83 223877.84 3399.9885 -572.05373 -1614.9063 2881.0044 53.644702 84.144166 277 16320 0 404.34316 -93750.83 0 -93750.83 223877.84 3399.9735 -572.054 -1614.89 2880.9983 53.744607 84.564905 278 16320 0 404.34048 -93750.83 0 -93750.83 223877.84 3399.9495 -572.0556 -1614.8724 2880.9941 53.916102 85.286243 279 16320 0 404.33768 -93750.83 0 -93750.83 223877.84 3399.9348 -572.05623 -1614.8655 2880.9954 53.998992 85.64098 280 16320 0 404.33561 -93750.83 0 -93750.83 223877.84 3399.9142 -572.05726 -1614.8502 2880.9993 54.091435 86.034335 281 16320 0 404.33569 -93750.83 0 -93750.83 223877.84 3399.9104 -572.05634 -1614.847 2881.0001 54.105444 86.097433 282 16320 0 404.33637 -93750.83 0 -93750.83 223877.84 3399.9088 -572.05407 -1614.8456 2880.9992 54.106013 86.10637 283 16320 0 404.33652 -93750.83 0 -93750.83 223877.84 3399.9081 -572.05356 -1614.845 2880.9993 54.106654 86.110151 284 16320 0 404.33651 -93750.83 0 -93750.83 223877.84 3399.9075 -572.05331 -1614.8446 2880.9998 54.107587 86.114914 285 16320 0 404.33637 -93750.83 0 -93750.83 223877.84 3399.9047 -572.05166 -1614.8439 2881.0012 54.110093 86.135226 286 16320 0 404.33674 -93750.83 0 -93750.83 223877.84 3399.8976 -572.04843 -1614.8389 2881.005 54.117705 86.187611 287 16320 0 404.33703 -93750.83 0 -93750.83 223877.84 3399.8825 -572.04187 -1614.8295 2881.0141 54.13463 86.306026 288 16320 0 404.33654 -93750.83 0 -93750.83 223877.84 3399.8806 -572.04176 -1614.8292 2881.0164 54.13807 86.328313 289 16320 0 404.33507 -93750.83 0 -93750.83 223877.84 3399.8774 -572.04617 -1614.826 2881.0232 54.15037 86.384295 290 16320 0 404.33449 -93750.83 0 -93750.83 223877.84 3399.8749 -572.05084 -1614.8206 2881.0282 54.161176 86.427419 291 16320 0 404.33293 -93750.83 0 -93750.83 223877.84 3399.8709 -572.05877 -1614.8133 2881.0368 54.180232 86.508075 292 16320 0 404.33185 -93750.83 0 -93750.83 223877.84 3399.869 -572.06165 -1614.8118 2881.0406 54.189386 86.549343 293 16320 0 404.33186 -93750.83 0 -93750.83 223877.84 3399.8678 -572.06122 -1614.811 2881.041 54.194077 86.566571 294 16320 0 404.33191 -93750.83 0 -93750.83 223877.84 3399.8657 -572.05975 -1614.8102 2881.0415 54.201447 86.595704 295 16320 0 404.33211 -93750.83 0 -93750.83 223877.84 3399.8634 -572.05778 -1614.8093 2881.0413 54.207915 86.624134 296 16320 0 404.33261 -93750.83 0 -93750.83 223877.84 3399.8612 -572.05608 -1614.8073 2881.0408 54.215308 86.651246 297 16320 0 404.33297 -93750.83 0 -93750.83 223877.84 3399.8572 -572.05246 -1614.8058 2881.0404 54.235827 86.722855 298 16320 0 404.33305 -93750.83 0 -93750.83 223877.84 3399.8318 -572.03344 -1614.7993 2881.0361 54.354237 87.152004 299 16320 0 404.33507 -93750.83 0 -93750.83 223877.84 3399.7986 -572.01255 -1614.7809 2881.0277 54.508874 87.717104 300 16320 0 404.33702 -93750.83 0 -93750.83 223877.84 3399.7823 -572.01029 -1614.7609 2881.0212 54.625791 88.162349 301 16320 0 404.33644 -93750.83 0 -93750.83 223877.84 3399.7739 -572.01219 -1614.7524 2881.0185 54.693624 88.423104 302 16320 0 404.3348 -93750.83 0 -93750.83 223877.84 3399.7745 -572.01513 -1614.755 2881.0199 54.69503 88.428459 303 16320 0 404.33339 -93750.83 0 -93750.83 223877.84 3399.7764 -572.02033 -1614.756 2881.0218 54.697615 88.438793 304 16320 0 404.33241 -93750.83 0 -93750.83 223877.84 3399.7783 -572.0262 -1614.7549 2881.023 54.700494 88.452238 305 16320 0 404.3314 -93750.83 0 -93750.83 223877.84 3399.7812 -572.03382 -1614.7532 2881.0246 54.704613 88.472165 306 16320 0 404.33019 -93750.83 0 -93750.83 223877.84 3399.7836 -572.04195 -1614.751 2881.026 54.710431 88.501923 307 16320 0 404.32917 -93750.83 0 -93750.83 223877.84 3399.7851 -572.04801 -1614.7496 2881.0271 54.715097 88.527256 308 16320 0 404.32917 -93750.83 0 -93750.83 223877.84 3399.7851 -572.04801 -1614.7496 2881.0271 54.715097 88.527256 Loop time of 173.655 on 2 procs for 308 steps with 16320 atoms 54.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -93742.9013101848 -93750.830329346 -93750.830329346 Force two-norm initial, final = 3.2144579 0.00047538588 Force max component initial, final = 0.22564429 2.8189344e-05 Final line search alpha, max atom move = 0.03125 8.8091701e-07 Iterations, force evaluations = 308 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.16 | 118.39 | 118.63 | 2.1 | 68.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 49.81 | 49.859 | 49.909 | 0.7 | 28.71 Output | 0.060884 | 0.067168 | 0.073453 | 2.4 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.337 | | | 3.07 Nlocal: 8160 ave 8160 max 8160 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 14139 ave 14140 max 14138 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 825050 ave 825110 max 824990 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1650100 Ave neighs/atom = 101.10907 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 308 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) = 17.08 | 17.08 | 17.08 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 308 16320 0 404.32917 -93750.83 0 -93750.83 223877.84 3399.7851 -572.04801 -1614.7496 2881.0271 54.715097 88.527256 309 16320 0 308.57071 -93750.902 0 -93750.902 223885.83 3014.8564 -555.97358 -1533.1707 2884.8914 10.653192 42.705057 310 16320 0 226.0955 -93750.971 0 -93750.971 223892.7 2639.0736 -527.02699 -1433.7601 2883.185 0.43204361 20.199671 311 16320 0 156.95131 -93751.037 0 -93751.037 223898.44 2273.2397 -485.55726 -1316.8285 2874.4318 0.30056698 8.2496602 312 16320 0 101.06806 -93751.1 0 -93751.1 223903.06 1918.059 -432.19152 -1182.6633 2856.4781 1.4785557 1.5559641 313 16320 0 58.180566 -93751.161 0 -93751.161 223906.57 1574.318 -367.97792 -1031.7984 2826.1325 2.0030102 -1.808042 314 16320 0 32.72852 -93751.212 0 -93751.212 223908.62 1297.3063 -306.59081 -892.52989 2786.2555 1.9698469 -2.6147522 315 16320 0 17.912772 -93751.256 0 -93751.256 223909.78 1073.8194 -251.64872 -768.43241 2738.6239 1.7509824 -2.4309075 316 16320 0 9.3363096 -93751.294 0 -93751.294 223910.42 892.02269 -204.1797 -659.83406 2684.528 1.4854328 -1.9332561 317 16320 0 4.4192607 -93751.328 0 -93751.328 223910.74 743.32248 -164.12627 -565.93843 2625.0195 1.2317375 -1.3858679 318 16320 0 1.635333 -93751.358 0 -93751.358 223910.89 621.28109 -130.91006 -485.46503 2560.9656 1.0073253 -0.88591646 319 16320 0 0.083617491 -93751.387 0 -93751.387 223910.94 520.94253 -103.73587 -416.95581 2493.0872 0.81645914 -0.46129224 320 16320 0 -0.76313364 -93751.413 0 -93751.413 223910.92 438.40477 -81.75445 -358.93972 2421.99 0.65700178 -0.11389392 321 16320 0 -1.2113393 -93751.438 0 -93751.438 223910.87 370.53322 -64.148661 -310.01858 2348.1853 0.52536022 0.16330892 322 16320 0 -1.4374503 -93751.461 0 -93751.461 223910.81 314.7709 -50.175215 -268.90803 2272.1063 0.41759747 0.37988036 323 16320 0 -1.5419326 -93751.484 0 -93751.484 223910.73 269.00814 -39.179164 -234.45477 2194.1216 0.33014852 0.54549368 324 16320 0 -1.5788777 -93751.505 0 -93751.505 223910.65 231.48931 -30.596256 -205.62969 2114.5454 0.25929555 0.66831618 325 16320 0 -1.5775458 -93751.525 0 -93751.525 223910.56 200.74466 -23.948955 -181.52835 2033.6454 0.20263228 0.75586835 326 16320 0 -1.5539884 -93751.544 0 -93751.544 223910.47 175.53972 -18.839069 -161.36262 1951.6498 0.15740662 0.81425207 327 16320 0 -1.5170528 -93751.563 0 -93751.563 223910.38 154.83682 -14.937956 -144.45002 1868.7527 0.12180968 0.84877139 328 16320 0 -1.4709274 -93751.58 0 -93751.58 223910.29 137.76606 -11.975914 -130.20292 1785.1185 0.093893 0.86377761 329 16320 0 -1.4183034 -93751.597 0 -93751.597 223910.2 123.59908 -9.7352544 -118.11873 1700.8861 0.072316538 0.86323313 330 16320 0 -1.3613226 -93751.613 0 -93751.613 223910.1 111.72864 -8.0422713 -107.77033 1616.1718 0.055713795 0.85028866 331 16320 0 -1.301141 -93751.627 0 -93751.627 223910.01 101.65309 -6.7592063 -98.797308 1531.0724 0.043115971 0.82768918 332 16320 0 -1.2383058 -93751.642 0 -93751.642 223909.92 92.961321 -5.7779123 -90.898326 1445.6679 0.033439726 0.79738033 333 16320 0 -1.1733086 -93751.655 0 -93751.655 223909.82 85.319428 -5.0152063 -83.824147 1360.0242 0.026431222 0.76161171 334 16320 0 -1.1066958 -93751.667 0 -93751.667 223909.73 78.45946 -4.4082615 -77.371286 1274.1939 0.020679353 0.72128888 335 16320 0 -1.0387103 -93751.679 0 -93751.679 223909.63 72.169641 -3.9100531 -71.375719 1188.2186 0.017355116 0.67838479 336 16320 0 -0.96937332 -93751.69 0 -93751.69 223909.54 66.285828 -3.4861777 -65.707771 1102.1313 0.012621613 0.63195404 337 16320 0 -0.89881553 -93751.7 0 -93751.7 223909.44 60.683014 -3.1128657 -60.266595 1015.9575 0.014144713 0.5868363 338 16320 0 -0.82705522 -93751.709 0 -93751.709 223909.35 55.269029 -2.7736921 -54.976503 929.71635 0.001733964 0.53331167 339 16320 0 -0.75427664 -93751.717 0 -93751.717 223909.25 49.976144 -2.4579231 -49.781051 843.42135 0.031978638 0.50041397 340 16320 0 -0.68036624 -93751.725 0 -93751.725 223909.15 44.761344 -2.1586753 -44.643768 757.08272 -0.078385367 0.39589727 341 16320 0 -0.60521487 -93751.732 0 -93751.732 223909.05 39.583881 -1.8719168 -39.527609 670.70515 0.34965357 0.5636472 342 16320 0 -0.53039663 -93751.738 0 -93751.738 223908.95 34.469321 -1.5976743 -34.462837 584.29969 -1.6128542 -0.48046442 343 16320 0 -0.45045962 -93751.743 0 -93751.743 223908.85 29.178975 -1.3280079 -29.202346 497.83251 8.9635521 4.8343824 344 16320 0 -0.39375403 -93751.747 0 -93751.747 223908.75 25.116499 -1.0928719 -25.204889 411.52815 -59.799637 -30.111785 345 16320 0 -0.306073 -93751.748 0 -93751.748 223908.7 20.235987 -0.89594368 -20.258262 367.9223 91.50724 46.680039 346 16320 0 -0.22911575 -93751.751 0 -93751.751 223908.6 14.863975 -0.63130422 -14.920019 281.37361 107.41949 54.70352 347 16320 0 -0.26701032 -93751.752 0 -93751.752 223908.59 16.372223 -0.68532222 -16.487932 267.46009 -45.079727 -22.769957 348 16320 0 -0.18678634 -93751.754 0 -93751.754 223908.49 12.39949 -0.46745323 -12.492395 181.08001 -115.59825 -58.540176 349 16320 0 -0.10257646 -93751.755 0 -93751.755 223908.43 7.5313065 -0.32314247 -7.5158934 137.42533 35.914632 18.446247 350 16320 0 -0.049975538 -93751.756 0 -93751.756 223908.34 2.3614912 -0.10296347 -2.4084544 50.829567 38.015446 19.131028 351 16320 0 -0.057051885 -93751.756 0 -93751.756 223908.33 2.8873879 -0.1180567 -2.9404868 49.75991 -0.061293952 -0.13949516 352 16320 0 0.11653111 -93751.756 0 -93751.756 223908.27 0.57809264 0.052228917 -0.28072822 6.4033042 0.85641533 2.5995562 353 16320 0 0.063320109 -93751.756 0 -93751.756 223908.28 0.51179392 0.010326963 -0.33216056 6.2267077 -0.66143711 0.53131683 354 16320 0 -0.046648494 -93751.756 0 -93751.756 223908.28 0.2730427 -0.066447578 -0.3465406 5.579008 1.3103515 -0.50807537 355 16320 0 -0.2446477 -93751.756 0 -93751.756 223908.3 -0.17524781 -0.16238348 -0.39631181 2.920123 -1.9554759 -3.8763154 356 16320 0 -0.31189564 -93751.756 0 -93751.756 223908.3 -0.50561725 -0.15157124 -0.27849843 0.21999033 -1.427542 -3.2305691 357 16320 0 -0.20299998 -93751.756 0 -93751.756 223908.29 -0.38478447 -0.069094741 -0.15512073 0.18948313 0.46977158 -1.0558268 358 16320 0 0.012657069 -93751.756 0 -93751.756 223908.27 -0.054490428 0.078204078 0.014257556 0.14098021 -0.62124473 0.30244843 359 16320 0 0.012657069 -93751.756 0 -93751.756 223908.27 -0.054490428 0.078204078 0.014257556 0.14098021 -0.62124473 0.30244843 Loop time of 16.3597 on 2 procs for 51 steps with 16320 atoms 54.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -93750.8303293459 -93751.7562912344 -93751.7562912344 Force two-norm initial, final = 597.47854 0.43667371 Force max component initial, final = 475.06412 0.36190244 Final line search alpha, max atom move = 8.366359e-08 3.0278058e-08 Iterations, force evaluations = 51 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.677 | 10.8 | 10.923 | 3.7 | 66.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.6761 | 4.7896 | 4.903 | 5.2 | 29.28 Output | 0.005121 | 0.0056154 | 0.0061098 | 0.7 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7649 | | | 4.68 Nlocal: 8160 ave 8190 max 8130 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 14140.5 ave 14167 max 14114 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 822890 ave 823350 max 822430 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1645780 Ave neighs/atom = 100.84436 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:11