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 21.492538) with tilt (0 -0.38847058 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms reading velocities ... 13056 velocities read_data CPU = 0.162 seconds Changing box ... triclinic box = (0 0 0) to (74.47666 111.8905 21.492538) with tilt (0 -0.38847058 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 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) = 16.29 | 16.29 | 16.29 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 13056 0 1126.3577 -74994.321 0 -74994.321 179102.28 3998.3447 1474.0743 -2093.3461 1404.7677 -133.28082 -88.56081 1 13056 0 1094.8367 -74994.812 0 -74994.812 179102.28 3975.4227 1430.146 -2121.0585 1423.5532 -135.2019 -91.676516 2 13056 0 1065.0907 -74995.237 0 -74995.237 179102.28 3946.7143 1376.5112 -2127.9533 1444.9736 -140.57072 -96.44588 3 13056 0 1046.8672 -74995.442 0 -74995.442 179102.28 3934.3859 1347.1022 -2140.8864 1458.8169 -144.18874 -98.45001 4 13056 0 1025.2388 -74995.712 0 -74995.712 179102.28 3909.9961 1289.5557 -2123.8355 1482.8921 -146.91928 -100.32237 5 13056 0 975.71162 -74996.106 0 -74996.106 179102.28 3873.3135 1168.5878 -2114.7664 1553.3781 -141.82954 -98.174935 6 13056 0 921.67643 -74996.412 0 -74996.412 179102.28 3826.9318 1030.3784 -2092.281 1643.837 -125.79514 -91.835115 7 13056 0 905.53563 -74996.637 0 -74996.637 179102.28 3810.2126 997.07113 -2090.6768 1658.5328 -123.58344 -92.714408 8 13056 0 865.20599 -74997.152 0 -74997.152 179102.28 3776.0345 904.57482 -2084.9913 1702.9436 -119.11452 -101.01759 9 13056 0 842.0754 -74997.485 0 -74997.485 179102.28 3751.1278 830.26545 -2055.1671 1755.4191 -126.48912 -118.91969 10 13056 0 816.90006 -74997.751 0 -74997.751 179102.28 3725.2952 739.80907 -2014.4041 1833.2488 -148.69034 -151.63366 11 13056 0 783.05138 -74998.022 0 -74998.022 179102.28 3689.4208 621.42151 -1961.6882 1940.2264 -167.9273 -194.06556 12 13056 0 748.70503 -74998.324 0 -74998.324 179102.28 3650.8778 502.55716 -1907.3199 2038.0796 -164.22248 -210.10088 13 13056 0 704.91264 -74998.705 0 -74998.705 179102.28 3612.4546 392.56559 -1890.2822 2120.0508 -143.92154 -199.04229 14 13056 0 683.42844 -74998.902 0 -74998.902 179102.28 3595.7103 339.94518 -1885.3702 2159.5323 -132.67209 -187.62801 15 13056 0 676.99754 -74999.064 0 -74999.064 179102.28 3591.5234 318.28412 -1878.8149 2172.155 -125.98835 -173.59926 16 13056 0 667.21479 -74999.171 0 -74999.171 179102.28 3587.584 292.5816 -1878.5212 2198.3521 -121.5716 -162.38278 17 13056 0 655.75335 -74999.252 0 -74999.252 179102.28 3578.5691 263.45939 -1874.7685 2229.7019 -118.67323 -157.69381 18 13056 0 642.66752 -74999.373 0 -74999.373 179102.28 3562.0848 225.43558 -1859.5178 2263.4563 -115.90916 -158.19367 19 13056 0 632.59176 -74999.464 0 -74999.464 179102.28 3547.266 191.14001 -1840.6308 2289.7044 -115.16481 -159.04667 20 13056 0 623.92347 -74999.53 0 -74999.53 179102.28 3534.392 163.84498 -1826.4666 2312.3748 -114.62411 -160.46256 21 13056 0 620.87761 -74999.583 0 -74999.583 179102.28 3532.1756 158.89814 -1828.4409 2315.9256 -114.28655 -161.27669 22 13056 0 618.51822 -74999.608 0 -74999.608 179102.28 3531.5318 152.73947 -1828.7166 2323.3271 -113.22921 -162.15535 23 13056 0 614.99079 -74999.637 0 -74999.637 179102.28 3529.2569 138.4884 -1822.773 2339.8335 -110.33138 -162.75313 24 13056 0 606.08668 -74999.696 0 -74999.696 179102.28 3523.1148 101.94203 -1806.7968 2383.0354 -102.42 -164.99069 25 13056 0 601.40925 -74999.751 0 -74999.751 179102.28 3518.1 88.004253 -1801.8764 2395.965 -100.15902 -166.44095 26 13056 0 592.03242 -74999.815 0 -74999.815 179102.28 3503.5214 61.15505 -1788.5792 2415.3107 -96.615406 -168.67973 27 13056 0 588.13555 -74999.84 0 -74999.84 179102.28 3497.5265 47.995687 -1781.1156 2425.7339 -94.703958 -170.00273 28 13056 0 586.85347 -74999.871 0 -74999.871 179102.28 3498.0852 42.302912 -1779.8277 2431.4366 -93.99482 -171.61907 29 13056 0 584.53063 -74999.888 0 -74999.888 179102.28 3498.7031 35.829947 -1780.9411 2438.0492 -93.545131 -173.56701 30 13056 0 578.09017 -74999.921 0 -74999.921 179102.28 3498.5702 13.667022 -1777.9667 2459.8643 -90.605869 -179.14653 31 13056 0 561.18799 -75000.008 0 -75000.008 179102.28 3491.7682 -50.383901 -1757.8203 2519.2522 -80.192748 -191.56968 32 13056 0 533.89792 -75000.154 0 -75000.154 179102.28 3469.1776 -143.66721 -1723.8166 2597.4327 -68.006336 -204.83223 33 13056 0 503.58766 -75000.296 0 -75000.296 179102.28 3440.8968 -248.92389 -1681.2099 2689.5502 -52.354488 -218.09072 34 13056 0 498.72218 -75000.347 0 -75000.347 179102.28 3437.942 -265.34771 -1676.4278 2705.2678 -50.686016 -219.99718 35 13056 0 496.46466 -75000.365 0 -75000.365 179102.28 3437.8145 -273.17445 -1675.2461 2713.7493 -50.97846 -220.90118 36 13056 0 495.94418 -75000.382 0 -75000.382 179102.28 3437.6653 -274.34243 -1675.4903 2714.5123 -51.628133 -220.70561 37 13056 0 496.04013 -75000.387 0 -75000.387 179102.28 3437.9149 -275.54551 -1674.249 2715.1298 -51.822492 -219.88388 38 13056 0 494.99636 -75000.397 0 -75000.397 179102.28 3438.3019 -279.82266 -1673.4902 2717.7982 -53.031682 -218.4281 39 13056 0 492.72017 -75000.413 0 -75000.413 179102.28 3439.4644 -291.59434 -1669.7095 2724.553 -54.369392 -213.66071 40 13056 0 490.83051 -75000.421 0 -75000.421 179102.28 3440.318 -302.11342 -1665.7131 2730.1104 -55.728337 -209.64529 41 13056 0 490.10796 -75000.43 0 -75000.43 179102.28 3439.7084 -304.36427 -1665.0203 2730.6683 -56.215713 -209.43234 42 13056 0 487.98941 -75000.444 0 -75000.444 179102.28 3438.2987 -310.64253 -1663.6879 2732.1044 -55.900372 -209.18602 43 13056 0 486.04359 -75000.453 0 -75000.453 179102.28 3437.7315 -316.51142 -1663.0893 2733.73 -55.545153 -209.02032 44 13056 0 483.77168 -75000.461 0 -75000.461 179102.28 3438.0494 -323.00056 -1663.7338 2736.3593 -55.850171 -209.21837 45 13056 0 481.08651 -75000.47 0 -75000.47 179102.28 3439.8349 -331.0947 -1665.4807 2741.1845 -56.485227 -208.75887 46 13056 0 478.22691 -75000.48 0 -75000.48 179102.28 3441.3285 -341.98806 -1664.6597 2746.9336 -56.512854 -207.17124 47 13056 0 476.27329 -75000.492 0 -75000.492 179102.28 3440.3308 -348.84136 -1662.6696 2750.263 -55.782627 -205.81491 48 13056 0 474.666 -75000.5 0 -75000.5 179102.28 3439.1852 -353.91685 -1661.2703 2753.3587 -55.171846 -204.60848 49 13056 0 474.12583 -75000.506 0 -75000.506 179102.28 3438.2239 -357.85905 -1657.9873 2755.4132 -54.511167 -203.2609 50 13056 0 473.09676 -75000.513 0 -75000.513 179102.28 3437.6407 -364.48415 -1653.8663 2759.8809 -53.782325 -201.33382 51 13056 0 467.5034 -75000.531 0 -75000.531 179102.28 3436.3213 -388.65843 -1645.1527 2777.3778 -52.167975 -195.59757 52 13056 0 459.95404 -75000.543 0 -75000.543 179102.28 3435.4594 -418.04941 -1637.5479 2797.7603 -50.934886 -189.11819 53 13056 0 450.29127 -75000.555 0 -75000.555 179102.28 3434.4444 -456.42973 -1627.1409 2823.5753 -48.497361 -180.77907 54 13056 0 445.89647 -75000.575 0 -75000.575 179102.28 3433.431 -470.99902 -1624.7425 2831.458 -47.692209 -178.44032 55 13056 0 440.82198 -75000.599 0 -75000.599 179102.28 3431.2472 -483.58813 -1625.1931 2835.8129 -47.562582 -177.84715 56 13056 0 434.32531 -75000.619 0 -75000.619 179102.28 3429.3212 -499.91515 -1626.4301 2842.1376 -46.60658 -177.16266 57 13056 0 433.12158 -75000.623 0 -75000.623 179102.28 3429.3906 -502.76999 -1627.2559 2843.7965 -46.413528 -177.0234 58 13056 0 433.00358 -75000.626 0 -75000.626 179102.28 3429.7201 -502.73887 -1627.9705 2844.6751 -46.489454 -176.93292 59 13056 0 433.01952 -75000.628 0 -75000.628 179102.28 3429.9025 -502.99315 -1627.8508 2845.7524 -46.281231 -176.5078 60 13056 0 432.91831 -75000.629 0 -75000.629 179102.28 3429.6982 -503.54543 -1627.3978 2847.0114 -46.121958 -175.90937 61 13056 0 432.69153 -75000.63 0 -75000.63 179102.28 3429.1587 -504.29117 -1626.793 2847.5676 -45.934986 -175.54578 62 13056 0 432.37642 -75000.631 0 -75000.631 179102.28 3428.4959 -505.43098 -1625.9357 2848.3349 -45.65913 -175.05095 63 13056 0 431.86681 -75000.631 0 -75000.631 179102.28 3427.9347 -506.94211 -1625.3922 2849.3892 -45.567647 -174.66064 64 13056 0 428.78155 -75000.635 0 -75000.635 179102.28 3425.7788 -515.85234 -1623.5818 2856.2829 -44.81621 -172.59455 65 13056 0 425.33174 -75000.637 0 -75000.637 179102.28 3423.4497 -525.79706 -1621.6574 2863.922 -44.293382 -170.35814 66 13056 0 424.41714 -75000.642 0 -75000.642 179102.28 3422.7852 -528.46654 -1621.0672 2865.7054 -44.538474 -169.76355 67 13056 0 424.2097 -75000.644 0 -75000.644 179102.28 3422.6525 -529.46734 -1620.556 2866.354 -44.678958 -169.21124 68 13056 0 423.97191 -75000.645 0 -75000.645 179102.28 3422.5712 -530.02369 -1620.6318 2866.7658 -44.830654 -168.82666 69 13056 0 423.46173 -75000.646 0 -75000.646 179102.28 3422.2956 -531.04459 -1620.8658 2867.5066 -45.077687 -167.97596 70 13056 0 423.29204 -75000.646 0 -75000.646 179102.28 3422.0992 -531.39255 -1620.8305 2867.6874 -45.071462 -167.63431 71 13056 0 423.09636 -75000.647 0 -75000.647 179102.28 3421.8238 -531.79283 -1620.7419 2867.8374 -45.042634 -167.28008 72 13056 0 422.84948 -75000.647 0 -75000.647 179102.28 3421.5121 -532.29361 -1620.67 2868.0465 -45.0914 -166.83088 73 13056 0 422.16728 -75000.648 0 -75000.648 179102.28 3420.7478 -533.83122 -1620.4147 2868.7267 -45.286313 -165.37965 74 13056 0 420.86778 -75000.648 0 -75000.648 179102.28 3419.6251 -536.89896 -1620.1228 2870.2168 -45.759185 -162.35071 75 13056 0 419.29759 -75000.651 0 -75000.651 179102.28 3418.8806 -540.6272 -1620.3606 2872.3625 -46.507654 -158.90617 76 13056 0 418.37007 -75000.652 0 -75000.652 179102.28 3418.4744 -543.20097 -1620.1632 2873.9133 -46.715686 -156.25981 77 13056 0 417.82303 -75000.653 0 -75000.653 179102.28 3418.1026 -544.96088 -1619.6727 2874.8896 -46.831289 -154.66001 78 13056 0 416.70467 -75000.654 0 -75000.654 179102.28 3417.2502 -548.33595 -1618.8002 2876.7466 -46.938033 -151.74015 79 13056 0 415.78796 -75000.655 0 -75000.655 179102.28 3416.5142 -551.21285 -1617.9375 2878.2908 -46.976572 -149.1364 80 13056 0 415.51754 -75000.656 0 -75000.656 179102.28 3416.2761 -552.08333 -1617.6401 2878.676 -47.008771 -148.29928 81 13056 0 415.30555 -75000.656 0 -75000.656 179102.28 3416.2379 -552.30842 -1618.0129 2878.7622 -47.20822 -148.17012 82 13056 0 415.13117 -75000.657 0 -75000.657 179102.28 3416.2623 -552.42955 -1618.4392 2878.8678 -47.302305 -148.09497 83 13056 0 414.97103 -75000.657 0 -75000.657 179102.28 3416.2422 -552.56643 -1618.7627 2878.9604 -47.393309 -147.98407 84 13056 0 414.97216 -75000.657 0 -75000.657 179102.28 3416.2068 -552.59437 -1618.6959 2878.9604 -47.386405 -147.94898 85 13056 0 414.95387 -75000.657 0 -75000.657 179102.28 3416.1075 -552.70381 -1618.542 2879.0015 -47.354668 -147.81184 86 13056 0 414.73578 -75000.657 0 -75000.657 179102.28 3415.7197 -553.28488 -1618.2275 2879.3411 -47.200704 -147.13484 87 13056 0 414.17387 -75000.657 0 -75000.657 179102.28 3415.2477 -554.26189 -1618.4642 2880.0343 -47.087854 -146.07458 88 13056 0 412.63528 -75000.658 0 -75000.658 179102.28 3413.6286 -557.35711 -1618.3657 2882.0338 -46.855947 -142.44615 89 13056 0 411.68809 -75000.659 0 -75000.659 179102.28 3412.4982 -559.58247 -1617.8515 2883.4442 -46.654327 -139.45584 90 13056 0 410.70216 -75000.66 0 -75000.66 179102.28 3411.6317 -561.65344 -1617.8718 2884.8523 -46.518585 -136.58483 91 13056 0 409.87126 -75000.66 0 -75000.66 179102.28 3410.9936 -563.28917 -1618.0907 2885.8966 -46.458266 -134.35261 92 13056 0 409.38388 -75000.661 0 -75000.661 179102.28 3410.4728 -564.50225 -1617.8189 2886.5568 -46.31566 -132.44872 93 13056 0 408.91338 -75000.661 0 -75000.661 179102.28 3409.9442 -565.72516 -1617.4789 2887.188 -46.185472 -130.44141 94 13056 0 408.75299 -75000.661 0 -75000.661 179102.28 3409.8286 -566.05431 -1617.5153 2887.3694 -46.187609 -129.90774 95 13056 0 408.66649 -75000.661 0 -75000.661 179102.28 3409.8371 -566.24561 -1617.592 2887.4833 -46.16483 -129.34084 96 13056 0 408.52889 -75000.661 0 -75000.661 179102.28 3409.7896 -566.7355 -1617.4674 2887.7192 -46.095523 -127.77771 97 13056 0 408.39789 -75000.661 0 -75000.661 179102.28 3409.6793 -567.0957 -1617.3899 2887.8719 -46.015513 -126.60608 98 13056 0 408.23618 -75000.661 0 -75000.661 179102.28 3409.5088 -567.52893 -1617.2714 2888.0169 -45.929296 -125.23614 99 13056 0 408.18579 -75000.662 0 -75000.662 179102.28 3409.4388 -567.6572 -1617.2243 2888.042 -45.908465 -124.76316 100 13056 0 408.02765 -75000.662 0 -75000.662 179102.28 3409.2562 -567.94265 -1617.2306 2888.1438 -45.849944 -123.54946 101 13056 0 407.96276 -75000.662 0 -75000.662 179102.28 3409.1775 -568.08545 -1617.2038 2888.1976 -45.838881 -122.96562 102 13056 0 407.70219 -75000.662 0 -75000.662 179102.28 3408.9608 -568.54083 -1617.3134 2888.4836 -45.668902 -120.46009 103 13056 0 407.43485 -75000.662 0 -75000.662 179102.28 3408.7121 -569.06644 -1617.3411 2888.7522 -45.503571 -117.8376 104 13056 0 407.36864 -75000.662 0 -75000.662 179102.28 3408.6022 -569.25673 -1617.2396 2888.7702 -45.467743 -117.20294 105 13056 0 407.3255 -75000.662 0 -75000.662 179102.28 3408.4956 -569.33994 -1617.1791 2888.7439 -45.390381 -116.88014 106 13056 0 407.30208 -75000.662 0 -75000.662 179102.28 3408.4095 -569.42734 -1617.0759 2888.7072 -45.354037 -116.62539 107 13056 0 407.23979 -75000.662 0 -75000.662 179102.28 3408.311 -569.52809 -1617.0635 2888.6901 -45.29696 -116.21488 108 13056 0 407.14995 -75000.662 0 -75000.662 179102.28 3408.2855 -569.6132 -1617.2224 2888.7348 -45.240294 -115.62993 109 13056 0 407.04858 -75000.662 0 -75000.662 179102.28 3408.2379 -569.76773 -1617.3245 2888.7754 -45.172207 -114.6723 110 13056 0 407.01104 -75000.662 0 -75000.662 179102.28 3408.1501 -569.86567 -1617.2513 2888.7767 -45.098062 -114.08184 111 13056 0 406.93657 -75000.662 0 -75000.662 179102.28 3408.0236 -569.98074 -1617.2332 2888.8061 -44.975249 -113.41816 112 13056 0 406.87403 -75000.662 0 -75000.662 179102.28 3407.9167 -570.08529 -1617.2093 2888.8232 -44.892015 -112.92615 113 13056 0 406.771 -75000.662 0 -75000.662 179102.28 3407.7332 -570.22848 -1617.1917 2888.8626 -44.721768 -111.97585 114 13056 0 406.50104 -75000.662 0 -75000.662 179102.28 3407.3275 -570.59655 -1617.2278 2889.0244 -44.310704 -109.53583 115 13056 0 406.06386 -75000.662 0 -75000.662 179102.28 3406.7181 -571.20976 -1617.3168 2889.297 -43.642139 -105.3346 116 13056 0 405.54701 -75000.662 0 -75000.662 179102.28 3405.9806 -571.96491 -1617.3747 2889.6529 -42.691195 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-1614.8347 2881.0515 53.192454 85.71276 363 13056 0 404.33523 -75000.664 0 -75000.664 179102.28 3399.8493 -572.03299 -1614.8106 2881.0414 53.505574 86.505982 364 13056 0 404.33395 -75000.664 0 -75000.664 179102.28 3399.8306 -572.02696 -1614.8018 2881.0362 53.665879 86.913421 365 13056 0 404.33431 -75000.664 0 -75000.664 179102.28 3399.8295 -572.02589 -1614.8007 2881.0346 53.689002 86.965622 366 13056 0 404.33505 -75000.664 0 -75000.664 179102.28 3399.8296 -572.02615 -1614.7983 2881.0338 53.698621 86.985723 367 13056 0 404.33468 -75000.664 0 -75000.664 179102.28 3399.83 -572.02759 -1614.7984 2881.0344 53.701147 86.99373 368 13056 0 404.33276 -75000.664 0 -75000.664 179102.28 3399.8317 -572.03219 -1614.8012 2881.0369 53.709226 87.024083 369 13056 0 404.33307 -75000.664 0 -75000.664 179102.28 3399.8337 -572.03583 -1614.7987 2881.0381 53.719222 87.054094 370 13056 0 404.3337 -75000.664 0 -75000.664 179102.28 3399.8341 -572.03616 -1614.7969 2881.0379 53.725938 87.067345 371 13056 0 404.33318 -75000.664 0 -75000.664 179102.28 3399.8338 -572.03718 -1614.7971 2881.0389 53.73123 87.080745 372 13056 0 404.33256 -75000.664 0 -75000.664 179102.28 3399.8333 -572.0395 -1614.7962 2881.041 53.741116 87.110814 373 13056 0 404.33159 -75000.664 0 -75000.664 179102.28 3399.8332 -572.0455 -1614.7929 2881.0458 53.770105 87.19798 374 13056 0 404.3304 -75000.664 0 -75000.664 179102.28 3399.8326 -572.05618 -1614.7852 2881.0542 53.825232 87.359385 375 13056 0 404.33011 -75000.664 0 -75000.664 179102.28 3399.832 -572.05897 -1614.7827 2881.056 53.842152 87.405169 376 13056 0 404.32988 -75000.664 0 -75000.664 179102.28 3399.8314 -572.05919 -1614.7826 2881.0554 53.85054 87.423069 377 13056 0 404.33012 -75000.664 0 -75000.664 179102.28 3399.8308 -572.05863 -1614.7818 2881.0543 53.859701 87.44357 378 13056 0 404.33085 -75000.664 0 -75000.664 179102.28 3399.8287 -572.05687 -1614.7793 2881.0513 53.885616 87.507263 379 13056 0 404.33004 -75000.664 0 -75000.664 179102.28 3399.8237 -572.05424 -1614.7793 2881.0479 53.922714 87.604714 380 13056 0 404.32996 -75000.664 0 -75000.664 179102.28 3399.8177 -572.05028 -1614.7775 2881.0439 53.967171 87.718275 381 13056 0 404.33096 -75000.664 0 -75000.664 179102.28 3399.8141 -572.04747 -1614.7737 2881.0419 53.993031 87.780449 382 13056 0 404.3307 -75000.664 0 -75000.664 179102.28 3399.8109 -572.04666 -1614.7721 2881.0418 54.007558 87.817065 383 13056 0 404.32987 -75000.664 0 -75000.664 179102.28 3399.8079 -572.04748 -1614.7708 2881.0432 54.019938 87.853107 384 13056 0 404.32928 -75000.664 0 -75000.664 179102.28 3399.8026 -572.04854 -1614.7663 2881.0454 54.043476 87.92158 385 13056 0 404.33047 -75000.664 0 -75000.664 179102.28 3399.8021 -572.04774 -1614.763 2881.0448 54.052691 87.945101 386 13056 0 404.33121 -75000.664 0 -75000.664 179102.28 3399.8015 -572.04666 -1614.7612 2881.0435 54.067148 87.980388 387 13056 0 404.33008 -75000.664 0 -75000.664 179102.28 3399.8002 -572.04617 -1614.7638 2881.0423 54.081693 88.016628 388 13056 0 404.32999 -75000.664 0 -75000.664 179102.28 3399.7996 -572.04583 -1614.7638 2881.0418 54.089811 88.038895 389 13056 0 404.33061 -75000.664 0 -75000.664 179102.28 3399.7988 -572.04497 -1614.762 2881.0398 54.117525 88.115133 390 13056 0 404.33043 -75000.664 0 -75000.664 179102.28 3399.7967 -572.04431 -1614.7611 2881.0365 54.161487 88.233351 391 13056 0 404.3289 -75000.664 0 -75000.664 179102.28 3399.7934 -572.0449 -1614.7618 2881.0353 54.190157 88.306964 392 13056 0 404.32806 -75000.664 0 -75000.664 179102.28 3399.7891 -572.04619 -1614.7587 2881.0355 54.22441 88.393459 393 13056 0 404.32908 -75000.664 0 -75000.664 179102.28 3399.7862 -572.04692 -1614.752 2881.0369 54.24862 88.457444 394 13056 0 404.32879 -75000.664 0 -75000.664 179102.28 3399.7836 -572.04737 -1614.7499 2881.038 54.261488 88.495951 395 13056 0 404.32807 -75000.664 0 -75000.664 179102.28 3399.7801 -572.04817 -1614.7477 2881.0398 54.279799 88.549726 396 13056 0 404.32813 -75000.664 0 -75000.664 179102.28 3399.777 -572.04835 -1614.7443 2881.0412 54.30109 88.606424 397 13056 0 404.3287 -75000.664 0 -75000.664 179102.28 3399.7745 -572.04726 -1614.7411 2881.041 54.322401 88.660552 398 13056 0 404.32912 -75000.664 0 -75000.664 179102.28 3399.7712 -572.04573 -1614.7382 2881.0396 54.351041 88.734302 399 13056 0 404.32873 -75000.664 0 -75000.664 179102.28 3399.7689 -572.04555 -1614.7371 2881.0391 54.37292 88.793699 400 13056 0 404.32817 -75000.664 0 -75000.664 179102.28 3399.7658 -572.04519 -1614.7361 2881.0382 54.403608 88.878587 401 13056 0 404.32852 -75000.664 0 -75000.664 179102.28 3399.7645 -572.04438 -1614.7346 2881.0362 54.424783 88.934845 402 13056 0 404.32874 -75000.664 0 -75000.664 179102.28 3399.7631 -572.04438 -1614.7325 2881.034 54.451999 89.004635 403 13056 0 404.32783 -75000.664 0 -75000.664 179102.28 3399.7608 -572.04528 -1614.732 2881.0332 54.476021 89.066749 404 13056 0 404.32703 -75000.664 0 -75000.664 179102.28 3399.7575 -572.04563 -1614.7308 2881.0325 54.504255 89.141145 405 13056 0 404.32751 -75000.664 0 -75000.664 179102.28 3399.7566 -572.04536 -1614.7287 2881.0322 54.513342 89.165018 406 13056 0 404.32788 -75000.664 0 -75000.664 179102.28 3399.7561 -572.04525 -1614.7272 2881.0327 54.516321 89.173448 407 13056 0 404.32774 -75000.664 0 -75000.664 179102.28 3399.7549 -572.04509 -1614.7266 2881.0333 54.520874 89.18722 408 13056 0 404.32739 -75000.664 0 -75000.664 179102.28 3399.753 -572.04498 -1614.7258 2881.034 54.528871 89.208923 409 13056 0 404.32798 -75000.664 0 -75000.664 179102.28 3399.75 -572.04393 -1614.7221 2881.0346 54.54906 89.262407 410 13056 0 404.32847 -75000.664 0 -75000.664 179102.28 3399.7434 -572.04234 -1614.7156 2881.0353 54.594233 89.386137 411 13056 0 404.32657 -75000.664 0 -75000.664 179102.28 3399.7257 -572.04097 -1614.7051 2881.0372 54.716543 89.725867 412 13056 0 404.32473 -75000.664 0 -75000.664 179102.28 3399.7037 -572.0389 -1614.6906 2881.0362 54.895315 90.215386 413 13056 0 404.32558 -75000.664 0 -75000.664 179102.28 3399.6637 -572.03347 -1614.6535 2881.027 55.254361 91.18625 414 13056 0 404.31953 -75000.664 0 -75000.664 179102.28 3399.578 -572.02681 -1614.5926 2881.0059 56.059107 93.349491 415 13056 0 404.31621 -75000.664 0 -75000.664 179102.28 3399.5562 -572.02625 -1614.5813 2881.0004 56.267057 93.909633 416 13056 0 404.31635 -75000.664 0 -75000.664 179102.28 3399.5573 -572.02746 -1614.5808 2880.9998 56.267646 93.912987 417 13056 0 404.31667 -75000.664 0 -75000.664 179102.28 3399.5588 -572.02855 -1614.5803 2880.9995 56.270082 93.917381 418 13056 0 404.3175 -75000.664 0 -75000.664 179102.28 3399.5615 -572.03098 -1614.578 2880.9975 56.277984 93.929054 419 13056 0 404.31787 -75000.664 0 -75000.664 179102.28 3399.5626 -572.03244 -1614.5766 2880.9964 56.283478 93.937315 420 13056 0 404.31785 -75000.664 0 -75000.664 179102.28 3399.5623 -572.03238 -1614.5764 2880.9965 56.284297 93.939332 421 13056 0 404.31813 -75000.664 0 -75000.664 179102.28 3399.5611 -572.03175 -1614.5749 2880.9964 56.286422 93.946673 422 13056 0 404.31831 -75000.664 0 -75000.664 179102.28 3399.56 -572.03124 -1614.5738 2880.9965 56.288591 93.954655 423 13056 0 404.31831 -75000.664 0 -75000.664 179102.28 3399.56 -572.03124 -1614.5738 2880.9965 56.288591 93.954655 Loop time of 231.55 on 2 procs for 423 steps with 13056 atoms 51.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -74994.3210481252 -75000.6642653459 -75000.6642653459 Force two-norm initial, final = 2.8750985 0.00052557218 Force max component initial, final = 0.22564429 4.2370899e-05 Final line search alpha, max atom move = 0.03125 1.3240906e-06 Iterations, force evaluations = 423 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.46 | 150.77 | 152.09 | 10.7 | 65.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 71.708 | 74.053 | 76.397 | 27.2 | 31.98 Output | 0.32617 | 0.39318 | 0.46018 | 10.7 | 0.17 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.33 | | | 2.73 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 13073 ave 13074 max 13072 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 660040 ave 660088 max 659992 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1320080 Ave neighs/atom = 101.10907 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 423 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) = 16.29 | 16.29 | 16.29 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 423 13056 0 404.31831 -75000.664 0 -75000.664 179102.28 3399.56 -572.03124 -1614.5738 2880.9965 56.288591 93.954655 424 13056 0 308.55397 -75000.722 0 -75000.722 179108.66 3014.9567 -555.95265 -1533.3421 2885.129 -16.333179 20.072046 425 13056 0 226.08869 -75000.777 0 -75000.777 179114.16 2638.7632 -527.00755 -1433.4895 2883.356 3.525789 10.134379 426 13056 0 156.93795 -75000.829 0 -75000.829 179118.75 2272.9963 -485.53588 -1316.6466 2874.5648 -0.78136255 -0.96325849 427 13056 0 101.05319 -75000.88 0 -75000.88 179122.45 1917.7976 -432.16727 -1182.4707 2856.5314 3.2487358 -1.7922144 428 13056 0 58.16538 -75000.929 0 -75000.929 179125.26 1574.1278 -367.9481 -1031.6835 2826.1363 -0.10675165 -3.5051023 429 13056 0 32.720157 -75000.97 0 -75000.97 179126.9 1297.1169 -306.56431 -892.39214 2786.2224 3.2068651 -1.1026744 430 13056 0 17.907383 -75001.005 0 -75001.005 179127.83 1073.7211 -251.62581 -768.37317 2738.5929 -1.10994 -2.5915592 431 13056 0 9.3338862 -75001.035 0 -75001.035 179128.33 891.87663 -204.15949 -659.71548 2684.4799 3.4955222 0.26704333 432 13056 0 4.4171072 -75001.062 0 -75001.062 179128.59 743.27798 -164.10988 -565.91677 2624.9877 -2.5083169 -2.2896135 433 13056 0 1.6352395 -75001.087 0 -75001.087 179128.71 621.14312 -130.89537 -485.34203 2560.9124 4.741899 1.7068288 434 13056 0 0.082082429 -75001.109 0 -75001.109 179128.75 520.9577 -103.72535 -416.9861 2493.0622 -5.1098604 -2.9348351 435 13056 0 -0.76191822 -75001.131 0 -75001.131 179128.74 438.2347 -81.743611 -358.77685 2421.9262 8.2372714 3.9906222 436 13056 0 -1.2139529 -75001.15 0 -75001.15 179128.7 370.65446 -64.14347 -310.15285 2348.177 -11.297579 -5.6171271 437 13056 0 -1.4338776 -75001.169 0 -75001.169 179128.64 314.46896 -50.16482 -268.60578 2272.0132 18.278284 9.3638567 438 13056 0 -1.5482883 -75001.187 0 -75001.187 179128.58 269.40426 -39.179734 -234.86939 2194.1635 -29.37199 -14.435837 439 13056 0 -1.5671179 -75001.204 0 -75001.204 179128.52 230.71672 -30.57507 -204.843 2114.3597 51.371255 26.184829 440 13056 0 -1.5964844 -75001.22 0 -75001.22 179128.45 201.9277 -23.922269 -182.79488 2033.8823 -90.310854 -44.920112 441 13056 0 -1.5273364 -75001.235 0 -75001.235 179128.37 172.90926 -18.551196 -158.94008 1951.428 123.39233 62.517416 442 13056 0 -1.5474626 -75001.25 0 -75001.25 179128.3 153.93324 -14.375785 -144.19984 1869.368 -86.618213 -43.046238 443 13056 0 -1.4657941 -75001.264 0 -75001.264 179128.23 133.79036 -11.200644 -126.98709 1785.4278 74.414511 37.98702 444 13056 0 -1.4494117 -75001.277 0 -75001.277 179128.16 122.2114 -9.0326841 -117.52695 1701.6806 -101.00694 -50.310787 445 13056 0 -1.3407567 -75001.29 0 -75001.29 179128.08 107.2815 -7.312477 -103.99129 1616.3837 110.74119 56.317949 446 13056 0 -1.3277739 -75001.302 0 -75001.302 179128.01 99.798215 -6.1146615 -97.666875 1531.7997 -72.442808 -35.997381 447 13056 0 -1.2241784 -75001.313 0 -75001.313 179127.93 89.130444 -5.1829049 -87.620075 1445.9024 85.890854 43.817846 448 13056 0 -1.2059714 -75001.323 0 -75001.323 179127.86 84.87764 -4.5863778 -83.909176 1360.7324 -117.33446 -58.719172 449 13056 0 -1.098745 -75001.334 0 -75001.334 179127.78 75.630011 -4.0242608 -74.901985 1274.349 65.147429 33.353008 450 13056 0 -1.0649296 -75001.343 0 -75001.343 179127.71 71.849958 -3.659743 -71.385004 1188.6851 -79.431409 -39.700734 451 13056 0 -0.93898788 -75001.351 0 -75001.351 179127.63 63.39356 -3.2317951 -62.978729 1101.9766 124.83494 63.483999 452 13056 0 -0.91464309 -75001.36 0 -75001.36 179127.55 60.255074 -2.9947784 -60.004225 1016.1425 -26.278595 -12.93517 453 13056 0 -0.8080744 -75001.367 0 -75001.367 179127.48 53.722144 -2.6646528 -53.481714 929.56644 74.635419 38.111394 454 13056 0 -0.79668252 -75001.372 0 -75001.372 179127.4 52.742106 -2.3986621 -52.733492 843.99293 -205.79952 -103.87199 455 13056 0 -0.72968688 -75001.378 0 -75001.378 179127.32 47.629131 -2.117284 -47.700908 757.61464 -203.65815 -102.84002 456 13056 0 -0.68430871 -75001.381 0 -75001.381 179127.31 44.253435 -2.1228968 -44.183464 746.8162 -12.78942 -6.1728892 457 13056 0 -0.56393402 -75001.386 0 -75001.386 179127.23 37.65355 -1.7797366 -37.565615 660.16691 89.509795 45.510999 458 13056 0 -0.57160515 -75001.388 0 -75001.388 179127.19 37.495067 -1.7073046 -37.502578 617.39078 -75.560424 -38.129303 459 13056 0 -0.49463055 -75001.393 0 -75001.393 179127.11 31.791196 -1.4314504 -31.843637 530.85373 -37.039786 -18.486668 460 13056 0 -0.44449124 -75001.394 0 -75001.394 179127.09 28.999147 -1.3268017 -29.005819 508.97466 67.092182 34.200664 461 13056 0 -0.39717849 -75001.397 0 -75001.397 179127.01 25.518735 -1.1267586 -25.583512 422.79678 -44.692573 -22.814283 462 13056 0 -0.26390329 -75001.399 0 -75001.399 179126.93 17.624941 -0.75163609 -17.665015 335.81881 145.16172 74.11441 463 13056 0 -0.17690523 -75001.401 0 -75001.401 179126.85 11.827376 -0.42474289 -11.933349 249.18897 189.66567 97.11604 464 13056 0 -0.21145267 -75001.403 0 -75001.403 179126.81 12.220164 -0.45690649 -12.397615 206.40844 -13.186322 -6.1446899 465 13056 0 -0.076264446 -75001.404 0 -75001.404 179126.73 6.9230191 -0.26546556 -6.8863469 119.82177 7.8776974 1.103002 466 13056 0 -0.097502378 -75001.404 0 -75001.404 179126.73 6.9549191 -0.27721749 -6.9702088 114.41442 -15.586118 -6.8385294 467 13056 0 -0.15518208 -75001.405 0 -75001.405 179126.69 3.4104806 -0.23315348 -3.6428734 70.765498 51.099568 40.151656 468 13056 0 -0.20498621 -75001.405 0 -75001.405 179126.66 0.82361922 -0.19212566 -1.2464522 27.391774 49.937189 44.545963 469 13056 0 -0.18443667 -75001.405 0 -75001.405 179126.66 1.5035164 -0.18749247 -1.8693339 27.158382 0.23083318 11.312582 470 13056 0 -0.13458094 -75001.405 0 -75001.405 179126.65 1.5009907 -0.14391869 -1.7608149 26.646848 -2.1529013 2.3929468 471 13056 0 -0.055230226 -75001.405 0 -75001.405 179126.64 1.3757997 -0.072954467 -1.4685359 25.351412 3.987675 0.21714737 472 13056 0 0.1626136 -75001.405 0 -75001.405 179126.63 1.3865712 0.11596518 -1.0146956 20.061104 -6.1792539 -11.915456 473 13056 0 0.48206261 -75001.405 0 -75001.405 179126.59 1.0695371 0.39069942 -0.014048649 9.2842395 -6.9491295 -15.594224 474 13056 0 0.41684806 -75001.405 0 -75001.405 179126.6 0.82914011 0.33048226 0.090921827 7.8381144 1.7019411 -6.0443837 475 13056 0 0.29104941 -75001.405 0 -75001.405 179126.61 0.73980259 0.21641955 -0.083073896 7.6108893 0.35133452 -2.2750862 476 13056 0 0.17368559 -75001.405 0 -75001.405 179126.61 0.62170258 0.11186775 -0.21251356 7.3640646 0.2119228 -0.24253058 477 13056 0 -0.28435825 -75001.405 0 -75001.405 179126.64 0.10768849 -0.28130972 -0.67945353 5.984815 -1.9598835 0.59662854 478 13056 0 -0.5183073 -75001.405 0 -75001.405 179126.66 -0.26614215 -0.46370094 -0.8250788 4.6238433 0.87379517 1.8475093 479 13056 0 -0.28449324 -75001.405 0 -75001.405 179126.64 -0.21158579 -0.17928416 -0.46260975 1.9758835 -0.64506594 -2.9845751 480 13056 0 -0.10548751 -75001.405 0 -75001.405 179126.63 -0.12502247 0.012918732 -0.2043588 0.63119244 -0.30870297 -3.4785464 481 13056 0 -0.046697516 -75001.405 0 -75001.405 179126.62 -0.077883922 0.058773607 -0.12098223 0.36523689 0.67513159 -1.1378232 482 13056 0 -0.028512493 -75001.405 0 -75001.405 179126.62 -0.030387909 0.056851641 -0.11200121 0.34076998 -0.319089 -0.37528006 483 13056 0 -0.028512493 -75001.405 0 -75001.405 179126.62 -0.030387909 0.056851641 -0.11200121 0.34076998 -0.319089 -0.37528006 Loop time of 24.6629 on 2 procs for 60 steps with 13056 atoms 51.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -75000.6642653463 -75001.4050325953 -75001.4050325953 Force two-norm initial, final = 478.99508 0.30504065 Force max component initial, final = 380.02613 0.18588339 Final line search alpha, max atom move = 1.1140794e-07 2.0708885e-08 Iterations, force evaluations = 60 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.676 | 15.74 | 15.804 | 1.6 | 63.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8646 | 8.0806 | 8.2965 | 7.6 | 32.76 Output | 0.0052628 | 0.0058467 | 0.0064306 | 0.8 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8363 | | | 3.39 Nlocal: 6528 ave 6552 max 6504 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 13074.5 ave 13095 max 13054 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 658316 ave 658696 max 657936 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1316632 Ave neighs/atom = 100.84498 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:17