LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (147.62505 220.87393 47.809951) with tilt (0 -0.25853479 0) 1 by 2 by 1 MPI processor grid reading atoms ... 96285 atoms reading velocities ... 96285 velocities read_data CPU = 0.276 seconds Changing box ... triclinic box = (0 0 0) to (147.62505 220.87393 47.809951) with tilt (0 -0.25853479 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_706622909913_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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 40 59 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 41.79 | 42.37 | 42.95 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 96285 0 4545.1207 -856435.24 0 -856435.24 1558916.4 6708.0588 2802.5174 4124.7859 -0.17197518 -0.017554564 2838.6808 1 96285 0 4470.2523 -856441.97 0 -856441.97 1558916.4 6575.9745 2776.0762 4058.7062 -0.15049454 -0.070594473 2753.6356 2 96285 0 4339.0906 -856448.2 0 -856448.2 1558916.4 6309.4572 2800.6694 3907.1452 -0.23371338 -0.11059429 2539.1329 3 96285 0 4383.8491 -856453.48 0 -856453.48 1558916.4 6307.8056 2924.2003 3919.5415 -0.3597916 -0.017122476 2494.3817 4 96285 0 4364.5369 -856456.05 0 -856456.05 1558916.4 6270.77 2917.7699 3905.0708 -0.47023976 0.0010498398 2472.4438 5 96285 0 4312.6308 -856458.04 0 -856458.04 1558916.4 6199.3336 2867.7489 3870.81 -0.77818249 -0.027626941 2442.1088 6 96285 0 4282.1088 -856460.65 0 -856460.65 1558916.4 6136.4992 2861.771 3848.0562 -1.1641076 0.22312023 2405.0015 7 96285 0 4245.7298 -856464.92 0 -856464.92 1558916.4 5983.7187 2956.9778 3796.4928 -1.282886 0.84238287 2276.4611 8 96285 0 4218.8084 -856468.2 0 -856468.2 1558916.4 5834.7999 3072.5103 3749.1152 -2.3585395 2.1181952 2146.2576 9 96285 0 4152.5635 -856470.5 0 -856470.5 1558916.4 5719.6535 3050.4909 3687.546 -1.3885551 0.74159653 2066.0848 10 96285 0 4128.318 -856471.57 0 -856471.57 1558916.4 5687.6229 3025.159 3672.172 -1.3440778 -0.50700164 2052.3117 11 96285 0 4124.1058 -856472.59 0 -856472.59 1558916.4 5679.0799 3020.4376 3672.8 -1.3733939 -1.844638 2051.575 12 96285 0 4096.3862 -856473.89 0 -856473.89 1558916.4 5615.6592 3030.1694 3643.3301 -0.95796663 -2.0895615 2005.9227 13 96285 0 4102.2229 -856474.64 0 -856474.64 1558916.4 5612.8356 3047.507 3646.3261 -0.88210749 -1.6101042 2001.5196 14 96285 0 4100.3787 -856475.13 0 -856475.13 1558916.4 5604.6063 3053.1857 3643.3441 -0.99163413 -1.3855733 1994.9256 15 96285 0 4083.1306 -856475.89 0 -856475.89 1558916.4 5572.6159 3051.3634 3625.4124 -1.1348136 -1.0393599 1972.6557 16 96285 0 4063.1288 -856477.22 0 -856477.22 1558916.4 5517.1036 3070.4642 3601.8185 -2.0678756 0.90086114 1931.9931 17 96285 0 4050.8804 -856478.3 0 -856478.3 1558916.4 5467.3831 3096.995 3588.263 -2.6607214 2.8805264 1894.8391 18 96285 0 3991.8539 -856480.06 0 -856480.06 1558916.4 5365.0267 3075.7339 3534.8011 -0.68377861 1.3678482 1829.2336 19 96285 0 3978.8023 -856481.2 0 -856481.2 1558916.4 5334.1957 3079.4343 3522.7768 -0.83601485 1.1038361 1809.2243 20 96285 0 3973.9072 -856481.98 0 -856481.98 1558916.4 5322.2026 3079.8203 3519.6987 -0.77543366 0.64874694 1801.7925 21 96285 0 3982.138 -856482.46 0 -856482.46 1558916.4 5335.0141 3083.7035 3527.6964 -1.2766284 0.26351712 1810.5463 22 96285 0 4009.9236 -856482.95 0 -856482.95 1558916.4 5386.3904 3087.5668 3555.8136 -1.6061651 -0.31638346 1846.4399 23 96285 0 4081.6103 -856483.54 0 -856483.54 1558916.4 5527.1193 3085.5234 3632.1883 -2.0173998 -1.5598933 1947.6486 24 96285 0 4094.3581 -856484.28 0 -856484.28 1558916.4 5547.8954 3088.6896 3646.4892 -1.8419474 -2.2789745 1960.6154 25 96285 0 4084.8644 -856484.99 0 -856484.99 1558916.4 5520.1435 3094.4716 3639.9781 -0.81279528 -2.0185123 1943.8817 26 96285 0 4108.1889 -856485.76 0 -856485.76 1558916.4 5557.9984 3102.8286 3663.7398 -0.57857333 -2.0458386 1969.9905 27 96285 0 4094.2446 -856486.17 0 -856486.17 1558916.4 5552.3611 3079.7062 3650.6664 -0.42969876 -0.79680157 1967.4929 28 96285 0 4080.0218 -856486.54 0 -856486.54 1558916.4 5533.436 3072.0899 3634.5395 -0.91458857 -0.2400824 1954.7898 29 96285 0 4070.4185 -856486.87 0 -856486.87 1558916.4 5508.7012 3080.1342 3622.4201 -1.4007695 -0.050256655 1936.0748 30 96285 0 4054.1313 -856487.25 0 -856487.25 1558916.4 5465.6297 3094.6451 3602.1192 -1.5300195 -0.14930373 1902.6347 31 96285 0 4041.2925 -856487.54 0 -856487.54 1558916.4 5437.4977 3099.8382 3586.5415 -1.6639797 -0.93130164 1881.246 32 96285 0 4017.8487 -856487.85 0 -856487.85 1558916.4 5410.6124 3074.9076 3568.0261 -2.062623 -1.0922121 1868.3854 33 96285 0 4002.1067 -856488.17 0 -856488.17 1558916.4 5390.2928 3059.9684 3556.0589 -1.933916 -0.89232403 1858.4775 34 96285 0 4001.1258 -856488.45 0 -856488.45 1558916.4 5376.58 3072.4913 3554.3061 -1.3560129 -1.0031602 1848.3863 35 96285 0 4002.8303 -856488.99 0 -856488.99 1558916.4 5357.8621 3098.7618 3551.8669 -0.49556591 -1.0032722 1832.7873 36 96285 0 3958.6826 -856489.7 0 -856489.7 1558916.4 5314.2881 3051.9801 3509.7797 -0.14427987 -0.93762642 1806.1916 37 96285 0 3918.8224 -856490.52 0 -856490.52 1558916.4 5258.1174 3029.0851 3469.2646 0.19009849 -1.0140948 1767.3714 38 96285 0 3894.6333 -856491.64 0 -856491.64 1558916.4 5194.595 3043.7458 3445.5592 -1.3425851 0.42279476 1723.9488 39 96285 0 3900.8932 -856492.26 0 -856492.26 1558916.4 5162.8647 3091.1011 3448.7136 -1.6049203 0.83087213 1699.6933 40 96285 0 3896.51 -856492.68 0 -856492.68 1558916.4 5135.5055 3109.4698 3444.5547 -1.1910937 -0.087522563 1681.5309 41 96285 0 3868.9477 -856493.07 0 -856493.07 1558916.4 5125.4975 3057.3445 3424.001 -1.1059368 -1.0147381 1681.3665 42 96285 0 3862.1453 -856493.19 0 -856493.19 1558916.4 5125.0731 3042.3666 3418.9963 -1.2551406 -0.87085994 1683.1055 43 96285 0 3860.5005 -856493.3 0 -856493.3 1558916.4 5126.7435 3036.7561 3418.002 -1.2906617 -0.64643071 1685.4144 44 96285 0 3867.5292 -856493.48 0 -856493.48 1558916.4 5139.3131 3040.1325 3423.1419 -1.2129483 -0.49019794 1693.5617 45 96285 0 3891.5394 -856493.7 0 -856493.7 1558916.4 5172.3912 3059.2203 3443.0066 -0.62310126 -0.83781894 1714.9329 46 96285 0 3918.5416 -856494.15 0 -856494.15 1558916.4 5227.9809 3055.9284 3471.7156 -0.28294666 -2.3732682 1758.1385 47 96285 0 3914.6492 -856495.62 0 -856495.62 1558916.4 5258.0805 3005.983 3479.8841 -1.6416704 -2.5645952 1793.605 48 96285 0 3913.7796 -856496.58 0 -856496.58 1558916.4 5264.7188 2993.7344 3482.8856 -2.1337201 -1.6434397 1803.1238 49 96285 0 3909.6021 -856497.39 0 -856497.39 1558916.4 5250.6944 2998.2019 3479.9099 -2.4276466 -0.2716795 1795.5503 50 96285 0 3898.38 -856497.98 0 -856497.98 1558916.4 5230.6661 2995.8945 3468.5795 -2.2967327 0.66564781 1782.4002 51 96285 0 3885.2514 -856498.57 0 -856498.57 1558916.4 5214.3333 2986.4006 3455.0202 -1.2451328 -0.66246858 1771.7242 52 96285 0 3863.5843 -856499.18 0 -856499.18 1558916.4 5181.7242 2973.8389 3435.1898 0.35255482 -1.9353801 1751.8875 53 96285 0 3850.5617 -856499.82 0 -856499.82 1558916.4 5152.4002 2978.6875 3420.5974 0.71590708 -3.1058539 1727.5521 54 96285 0 3838.6744 -856500.43 0 -856500.43 1558916.4 5123.0785 2984.215 3408.7298 -0.49518815 -3.0558539 1702.9346 55 96285 0 3801.6082 -856501.23 0 -856501.23 1558916.4 5064.4113 2967.5118 3372.9016 -0.86446786 -1.3609067 1666.8408 56 96285 0 3797.4837 -856501.53 0 -856501.53 1558916.4 5059.2526 2965.4468 3367.7519 -1.2048399 -0.21765073 1663.4308 57 96285 0 3793.8576 -856501.86 0 -856501.86 1558916.4 5048.9199 2972.5218 3360.131 -0.79630516 0.86881704 1654.9051 58 96285 0 3794.3713 -856502.01 0 -856502.01 1558916.4 5049.8973 2973.8182 3359.3984 -0.71796828 0.77050242 1654.7675 59 96285 0 3784.4543 -856502.17 0 -856502.17 1558916.4 5043.4633 2956.1978 3353.7018 -1.116369 -0.051175144 1654.4173 60 96285 0 3780.8388 -856502.23 0 -856502.23 1558916.4 5041.6163 2948.7544 3352.1457 -1.2822328 -0.46592415 1655.3191 61 96285 0 3781.0715 -856502.3 0 -856502.3 1558916.4 5039.5345 2951.7405 3351.9394 -1.122603 -0.45300357 1653.623 62 96285 0 3782.0554 -856502.34 0 -856502.34 1558916.4 5038.7305 2955.448 3351.9877 -0.95810671 -0.63338305 1652.2938 63 96285 0 3783.5128 -856502.44 0 -856502.44 1558916.4 5036.673 2962.1768 3351.6885 -0.6249546 -1.0086887 1649.5219 64 96285 0 3789.7675 -856502.81 0 -856502.81 1558916.4 5037.4503 2980.1884 3351.6637 -0.37841095 -2.4790727 1645.002 65 96285 0 3772.9721 -856503.12 0 -856503.12 1558916.4 5030.0814 2945.9254 3342.9094 -1.5319413 -1.72846 1647.3545 66 96285 0 3765.2989 -856503.42 0 -856503.42 1558916.4 5031.6861 2924.4417 3339.769 -2.8432324 -0.28029333 1652.3057 67 96285 0 3762.8123 -856503.62 0 -856503.62 1558916.4 5024.6411 2926.3288 3337.467 -2.6531503 -0.15935615 1647.5647 68 96285 0 3763.5871 -856503.73 0 -856503.73 1558916.4 5019.9141 2934.1585 3336.6888 -1.9791103 -0.53862572 1642.8172 69 96285 0 3764.8068 -856503.8 0 -856503.8 1558916.4 5017.8579 2940.5098 3336.0528 -1.36868 -0.71568618 1639.5737 70 96285 0 3767.81 -856503.97 0 -856503.97 1558916.4 5017.8257 2951.9606 3333.6438 0.076848118 -1.3498913 1634.0472 71 96285 0 3765.1496 -856504.12 0 -856504.12 1558916.4 5016.6931 2947.6793 3331.0764 0.65953125 -1.4217341 1632.9671 72 96285 0 3754.0224 -856504.29 0 -856504.29 1558916.4 5008.6505 2925.6971 3327.7195 -0.65329686 -0.60627306 1635.2387 73 96285 0 3751.6839 -856504.37 0 -856504.37 1558916.4 5005.7401 2922.9478 3326.3638 -0.91848462 -0.57325096 1634.4427 74 96285 0 3752.5118 -856504.62 0 -856504.62 1558916.4 5004.5077 2926.8686 3326.1593 -1.1568648 -1.4236322 1633.6679 75 96285 0 3753.863 -856504.75 0 -856504.75 1558916.4 5006.7168 2928.1659 3326.7063 -1.5189019 -0.74203869 1634.6313 76 96285 0 3752.6777 -856505.01 0 -856505.01 1558916.4 5010.0065 2922.8671 3325.1594 -2.3168389 0.42537682 1636.3441 77 96285 0 3752.2779 -856505.38 0 -856505.38 1558916.4 5013.3581 2920.0041 3323.4716 -1.7541447 1.5132647 1636.7475 78 96285 0 3760.0122 -856506.15 0 -856506.15 1558916.4 5036.5749 2913.0336 3330.4281 -0.034499398 0.10778754 1650.6126 79 96285 0 3763.083 -856507.01 0 -856507.01 1558916.4 5054.9961 2897.9088 3336.344 1.0770664 -2.159405 1665.1549 80 96285 0 3737.9854 -856507.95 0 -856507.95 1558916.4 5032.598 2862.0779 3319.2804 -1.078604 -0.73535645 1659.9836 81 96285 0 3730.3311 -856508.89 0 -856508.89 1558916.4 5025.3778 2852.9262 3312.6893 -3.2864398 1.0121814 1658.451 82 96285 0 3725.2326 -856509.74 0 -856509.74 1558916.4 5026.6326 2838.291 3310.7741 -2.1079399 -0.77188347 1664.389 83 96285 0 3726.4437 -856510.2 0 -856510.2 1558916.4 5020.5127 2848.0559 3310.7626 -1.0468642 -2.7083759 1658.7742 84 96285 0 3717.4965 -856510.55 0 -856510.55 1558916.4 5007.046 2843.9992 3301.4443 -1.0754636 -1.2059357 1648.1432 85 96285 0 3714.2877 -856510.74 0 -856510.74 1558916.4 5001.1158 2844.2663 3297.4811 -1.1758746 -0.26190889 1642.95 86 96285 0 3710.7821 -856510.86 0 -856510.86 1558916.4 4997.544 2840.2417 3294.5607 -1.295322 -0.10210681 1640.8777 87 96285 0 3708.4979 -856510.91 0 -856510.91 1558916.4 4994.1285 2838.539 3292.8263 -1.0830312 -0.26044086 1638.7598 88 96285 0 3705.5793 -856511.02 0 -856511.02 1558916.4 4988.5981 2838.2216 3289.9183 -0.76105718 -1.1844758 1634.7055 89 96285 0 3701.3616 -856511.1 0 -856511.1 1558916.4 4983.0609 2835.3427 3285.6812 -0.61444727 -1.0825908 1630.7966 90 96285 0 3699.1609 -856511.17 0 -856511.17 1558916.4 4978.5339 2836.0602 3282.8887 -0.59836643 -0.77071928 1626.9582 91 96285 0 3697.6557 -856511.27 0 -856511.27 1558916.4 4975.4195 2836.1347 3281.4128 -0.7358158 -0.699526 1624.4275 92 96285 0 3696.4547 -856511.38 0 -856511.38 1558916.4 4972.4281 2836.656 3280.2801 -0.97854399 -0.30380228 1622.2471 93 96285 0 3689.4765 -856511.57 0 -856511.57 1558916.4 4965.0033 2828.8195 3274.6068 -1.3316436 0.55590892 1618.9947 94 96285 0 3686.0622 -856511.73 0 -856511.73 1558916.4 4964.4216 2822.4785 3271.2864 -1.8183199 1.5469786 1619.183 95 96285 0 3677.9338 -856512.31 0 -856512.31 1558916.4 4957.3225 2812.8496 3263.6292 -1.9114717 0.92113372 1614.3072 96 96285 0 3667.5261 -856512.7 0 -856512.7 1558916.4 4942.1235 2805.8874 3254.5674 -1.6504773 -0.28344092 1604.29 97 96285 0 3666.9677 -856512.9 0 -856512.9 1558916.4 4933.7656 2814.1203 3253.017 -1.2117642 0.30396353 1596.9094 98 96285 0 3672.3418 -856513.03 0 -856513.03 1558916.4 4939.3218 2820.5115 3257.192 -0.59571886 0.12183551 1599.2065 99 96285 0 3666.1202 -856513.13 0 -856513.13 1558916.4 4940.3917 2804.4808 3253.4879 -0.20367588 -1.1612863 1602.6251 100 96285 0 3663.5059 -856513.19 0 -856513.19 1558916.4 4941.79 2796.4712 3252.2564 -0.27259199 -1.2359258 1605.1948 101 96285 0 3665.1479 -856513.26 0 -856513.26 1558916.4 4942.9657 2798.8542 3253.6237 -0.55998231 -0.80836437 1605.934 102 96285 0 3668.5219 -856513.32 0 -856513.32 1558916.4 4944.1661 2805.2927 3256.1068 -0.90810869 -0.43395937 1605.9514 103 96285 0 3670.7679 -856513.41 0 -856513.41 1558916.4 4946.8977 2807.3058 3258.1002 -1.337104 -0.12789768 1607.6895 104 96285 0 3676.3394 -856513.63 0 -856513.63 1558916.4 4962.9269 2801.995 3264.0965 -1.8230853 0.49162856 1619.4702 105 96285 0 3682.0043 -856513.88 0 -856513.88 1558916.4 4980.1317 2794.3128 3271.5683 -1.7975568 0.35513778 1633.5432 106 96285 0 3693.5517 -856514.62 0 -856514.62 1558916.4 5013.8379 2777.8816 3288.9357 -1.3330631 0.27897736 1661.6079 107 96285 0 3708.1854 -856515.55 0 -856515.55 1558916.4 5059.245 2756.4068 3308.9045 -1.542206 -2.3470795 1694.6249 108 96285 0 3726.6717 -856516.33 0 -856516.33 1558916.4 5120.125 2728.6117 3331.2786 -2.5531653 -2.795515 1737.1934 109 96285 0 3717.4136 -856517.26 0 -856517.26 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96285 0 3403.3759 -856536.1 0 -856536.1 1558916.4 4876.7747 2288.9911 3044.3618 -0.30399605 -0.20173121 1573.7837 826 96285 0 3403.3809 -856536.1 0 -856536.1 1558916.4 4876.7764 2289.0046 3044.3619 -0.30580566 -0.19853063 1573.7794 827 96285 0 3403.3911 -856536.1 0 -856536.1 1558916.4 4876.7761 2289.0317 3044.3656 -0.30871648 -0.19676763 1573.7715 828 96285 0 3403.3958 -856536.1 0 -856536.1 1558916.4 4876.7812 2289.0392 3044.367 -0.31017157 -0.19676709 1573.7703 829 96285 0 3403.3921 -856536.1 0 -856536.1 1558916.4 4876.7821 2289.0295 3044.3647 -0.30934266 -0.1978939 1573.7719 830 96285 0 3403.3883 -856536.1 0 -856536.1 1558916.4 4876.7791 2289.0228 3044.3631 -0.30791526 -0.19938121 1573.7718 831 96285 0 3403.3842 -856536.1 0 -856536.1 1558916.4 4876.776 2289.0149 3044.3616 -0.30561804 -0.20224342 1573.7719 832 96285 0 3403.3811 -856536.1 0 -856536.1 1558916.4 4876.7675 2289.0175 3044.3584 -0.30475873 -0.20471916 1573.7652 833 96285 0 3403.3802 -856536.1 0 -856536.1 1558916.4 4876.7535 2289.0393 3044.3477 -0.30900794 -0.20447766 1573.74 834 96285 0 3403.3705 -856536.1 0 -856536.1 1558916.4 4876.7438 2289.035 3044.3327 -0.31037175 -0.20092555 1573.7214 835 96285 0 3403.3578 -856536.1 0 -856536.1 1558916.4 4876.7287 2289.0247 3044.32 -0.30809209 -0.19950482 1573.7056 836 96285 0 3403.3546 -856536.1 0 -856536.1 1558916.4 4876.7197 2289.0223 3044.3217 -0.3014672 -0.20096795 1573.7011 837 96285 0 3403.3466 -856536.1 0 -856536.1 1558916.4 4876.7151 2289.0061 3044.3187 -0.29542535 -0.19782974 1573.701 838 96285 0 3403.3386 -856536.1 0 -856536.1 1558916.4 4876.7145 2288.9943 3044.307 -0.29945791 -0.18877567 1573.6943 839 96285 0 3403.345 -856536.1 0 -856536.1 1558916.4 4876.728 2289.0009 3044.3062 -0.30420393 -0.1839649 1573.6932 840 96285 0 3403.3579 -856536.1 0 -856536.1 1558916.4 4876.7351 2289.023 3044.3155 -0.30381763 -0.18974506 1573.6947 841 96285 0 3403.3629 -856536.1 0 -856536.1 1558916.4 4876.7418 2289.0221 3044.3249 -0.29918962 -0.20209975 1573.7011 842 96285 0 3403.3546 -856536.1 0 -856536.1 1558916.4 4876.7529 2288.9884 3044.3223 -0.29704969 -0.20844768 1573.7123 843 96285 0 3403.3507 -856536.1 0 -856536.1 1558916.4 4876.7567 2288.9768 3044.3186 -0.29836275 -0.20489336 1573.7145 844 96285 0 3403.3591 -856536.1 0 -856536.1 1558916.4 4876.7611 2288.9933 3044.3229 -0.30002001 -0.19873 1573.7124 845 96285 0 3403.3644 -856536.1 0 -856536.1 1558916.4 4876.7639 2289.0043 3044.3249 -0.30133301 -0.1921315 1573.7107 846 96285 0 3403.3606 -856536.1 0 -856536.1 1558916.4 4876.7635 2288.9956 3044.3226 -0.30051029 -0.19237852 1573.7121 847 96285 0 3403.3579 -856536.1 0 -856536.1 1558916.4 4876.7632 2288.9886 3044.3219 -0.299238 -0.19460089 1573.7133 848 96285 0 3403.3568 -856536.1 0 -856536.1 1558916.4 4876.763 2288.9856 3044.3218 -0.29861772 -0.19629341 1573.7139 849 96285 0 3403.3607 -856536.1 0 -856536.1 1558916.4 4876.7643 2288.9946 3044.3233 -0.30027722 -0.1949892 1573.7126 850 96285 0 3403.3619 -856536.1 0 -856536.1 1558916.4 4876.7648 2288.9969 3044.3238 -0.30067701 -0.19467787 1573.7122 851 96285 0 3403.3613 -856536.1 0 -856536.1 1558916.4 4876.765 2288.9951 3044.3237 -0.30032767 -0.19493525 1573.7125 852 96285 0 3403.3575 -856536.1 0 -856536.1 1558916.4 4876.7657 2288.9848 3044.3221 -0.29877361 -0.19548963 1573.7146 853 96285 0 3403.3577 -856536.1 0 -856536.1 1558916.4 4876.7676 2288.983 3044.3226 -0.29801225 -0.19511679 1573.716 854 96285 0 3403.3885 -856536.1 0 -856536.1 1558916.4 4876.7854 2289.0381 3044.3419 -0.30319933 -0.1911348 1573.7134 855 96285 0 3403.3953 -856536.1 0 -856536.1 1558916.4 4876.794 2289.0456 3044.3463 -0.30466968 -0.18934664 1573.7151 856 96285 0 3403.3743 -856536.1 0 -856536.1 1558916.4 4876.7928 2288.9964 3044.3337 -0.30125302 -0.19098402 1573.7227 857 96285 0 3403.3637 -856536.1 0 -856536.1 1558916.4 4876.7921 2288.9708 3044.3283 -0.29839176 -0.19365133 1573.7272 858 96285 0 3403.3747 -856536.1 0 -856536.1 1558916.4 4876.7921 2288.9953 3044.3368 -0.29778812 -0.19488472 1573.7246 859 96285 0 3403.3822 -856536.1 0 -856536.1 1558916.4 4876.7925 2289.0123 3044.3419 -0.29832339 -0.19584286 1573.7229 860 96285 0 3403.3736 -856536.1 0 -856536.1 1558916.4 4876.7935 2288.992 3044.3351 -0.29900252 -0.19507808 1573.7254 861 96285 0 3403.3705 -856536.1 0 -856536.1 1558916.4 4876.7938 2288.9847 3044.333 -0.29897149 -0.19451474 1573.7263 862 96285 0 3403.3687 -856536.1 0 -856536.1 1558916.4 4876.7932 2288.9812 3044.3315 -0.29890115 -0.19380652 1573.7266 863 96285 0 3403.3706 -856536.1 0 -856536.1 1558916.4 4876.791 2288.9878 3044.3331 -0.29825941 -0.19063981 1573.7243 864 96285 0 3403.3705 -856536.1 0 -856536.1 1558916.4 4876.79 2288.9891 3044.3324 -0.29853786 -0.19021972 1573.7227 865 96285 0 3403.3672 -856536.1 0 -856536.1 1558916.4 4876.7902 2288.9824 3044.329 -0.29891192 -0.19160686 1573.7225 866 96285 0 3403.3658 -856536.1 0 -856536.1 1558916.4 4876.7866 2288.9832 3044.3276 -0.29843603 -0.19483657 1573.7193 867 96285 0 3403.3648 -856536.1 0 -856536.1 1558916.4 4876.781 2288.9868 3044.3266 -0.29705433 -0.20122898 1573.7148 868 96285 0 3403.3608 -856536.1 0 -856536.1 1558916.4 4876.7704 2288.9887 3044.3232 -0.29470144 -0.20702718 1573.7065 869 96285 0 3403.3511 -856536.1 0 -856536.1 1558916.4 4876.7657 2288.9738 3044.3137 -0.29620738 -0.2025179 1573.7018 870 96285 0 3403.3464 -856536.1 0 -856536.1 1558916.4 4876.7658 2288.9679 3044.3054 -0.29923003 -0.18878058 1573.6953 871 96285 0 3403.3482 -856536.1 0 -856536.1 1558916.4 4876.7623 2288.9808 3044.3014 -0.30185408 -0.17421858 1573.6842 872 96285 0 3403.3528 -856536.1 0 -856536.1 1558916.4 4876.7567 2288.9957 3044.3059 -0.29969508 -0.17891823 1573.6807 873 96285 0 3403.3576 -856536.1 0 -856536.1 1558916.4 4876.7542 2289.0064 3044.3121 -0.29563842 -0.18760354 1573.6804 874 96285 0 3403.3505 -856536.1 0 -856536.1 1558916.4 4876.7583 2288.9859 3044.3074 -0.29571599 -0.18922683 1573.6849 875 96285 0 3403.3413 -856536.1 0 -856536.1 1558916.4 4876.761 2288.962 3044.3009 -0.29647498 -0.19208996 1573.6892 876 96285 0 3403.3439 -856536.1 0 -856536.1 1558916.4 4876.7608 2288.9677 3044.3031 -0.29642727 -0.19307777 1573.6889 877 96285 0 3403.351 -856536.1 0 -856536.1 1558916.4 4876.7621 2288.9824 3044.3086 -0.29593981 -0.19326131 1573.6884 878 96285 0 3403.3526 -856536.1 0 -856536.1 1558916.4 4876.7627 2288.9852 3044.3099 -0.29592021 -0.19321222 1573.6888 879 96285 0 3403.352 -856536.1 0 -856536.1 1558916.4 4876.7703 2288.9755 3044.3103 -0.29608484 -0.19103079 1573.6946 880 96285 0 3403.3522 -856536.1 0 -856536.1 1558916.4 4876.7805 2288.9646 3044.3117 -0.29665416 -0.18884592 1573.703 881 96285 0 3403.3551 -856536.1 0 -856536.1 1558916.4 4876.7791 2288.9724 3044.3138 -0.2965585 -0.18987682 1573.7016 882 96285 0 3403.362 -856536.1 0 -856536.1 1558916.4 4876.7787 2288.9881 3044.3193 -0.29592535 -0.19167326 1573.7 883 96285 0 3403.3638 -856536.1 0 -856536.1 1558916.4 4876.7781 2288.9924 3044.3208 -0.29568185 -0.19284158 1573.6994 884 96285 0 3403.358 -856536.1 0 -856536.1 1558916.4 4876.778 2288.9795 3044.3165 -0.29589569 -0.19279002 1573.7007 885 96285 0 3403.3551 -856536.1 0 -856536.1 1558916.4 4876.7791 2288.9716 3044.3144 -0.29586621 -0.19227793 1573.702 886 96285 0 3403.365 -856536.1 0 -856536.1 1558916.4 4876.7884 2288.9852 3044.3214 -0.29498332 -0.19166234 1573.7039 887 96285 0 3403.3884 -856536.1 0 -856536.1 1558916.4 4876.8083 2289.0191 3044.3379 -0.29364915 -0.1892009 1573.7053 888 96285 0 3403.3875 -856536.1 0 -856536.1 1558916.4 4876.8213 2289.0044 3044.3368 -0.29423214 -0.18562413 1573.7092 889 96285 0 3403.3753 -856536.1 0 -856536.1 1558916.4 4876.8234 2288.9745 3044.328 -0.29491479 -0.18572017 1573.7138 890 96285 0 3403.3695 -856536.1 0 -856536.1 1558916.4 4876.82 2288.9636 3044.325 -0.29457917 -0.18709282 1573.7139 891 96285 0 3403.3686 -856536.1 0 -856536.1 1558916.4 4876.8148 2288.9643 3044.3266 -0.2928586 -0.19199722 1573.7126 892 96285 0 3403.3673 -856536.1 0 -856536.1 1558916.4 4876.8092 2288.9656 3044.327 -0.29069696 -0.1956456 1573.7101 893 96285 0 3403.3606 -856536.1 0 -856536.1 1558916.4 4876.8061 2288.9553 3044.3204 -0.29053086 -0.19536937 1573.708 894 96285 0 3403.3601 -856536.1 0 -856536.1 1558916.4 4876.8067 2288.9554 3044.318 -0.29111906 -0.19324368 1573.7061 895 96285 0 3403.3665 -856536.1 0 -856536.1 1558916.4 4876.8054 2288.9733 3044.3207 -0.29273143 -0.19093495 1573.7015 896 96285 0 3403.3691 -856536.1 0 -856536.1 1558916.4 4876.805 2288.9807 3044.3216 -0.29350308 -0.18912459 1573.6994 897 96285 0 3403.3672 -856536.1 0 -856536.1 1558916.4 4876.8051 2288.9763 3044.3203 -0.29337958 -0.18861459 1573.6998 898 96285 0 3403.3636 -856536.1 0 -856536.1 1558916.4 4876.8039 2288.9689 3044.3179 -0.29302125 -0.18896722 1573.7002 899 96285 0 3403.3601 -856536.1 0 -856536.1 1558916.4 4876.8012 2288.9627 3044.3165 -0.29163504 -0.19017262 1573.6998 900 96285 0 3403.3559 -856536.1 0 -856536.1 1558916.4 4876.7972 2288.9563 3044.3143 -0.29039485 -0.19190328 1573.6987 901 96285 0 3403.3555 -856536.1 0 -856536.1 1558916.4 4876.7956 2288.9572 3044.3135 -0.29075531 -0.19235758 1573.6975 902 96285 0 3403.3644 -856536.1 0 -856536.1 1558916.4 4876.7978 2288.9792 3044.316 -0.29380818 -0.18852038 1573.6926 903 96285 0 3403.3644 -856536.1 0 -856536.1 1558916.4 4876.7978 2288.9792 3044.316 -0.29380818 -0.18852038 1573.6926 Loop time of 707.041 on 2 procs for 903 steps with 96285 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -856435.235601226 -856536.099940144 -856536.099940144 Force two-norm initial, final = 41.248346 0.0057176799 Force max component initial, final = 2.986245 0.00042355999 Final line search alpha, max atom move = 0.00048828125 2.068164e-07 Iterations, force evaluations = 903 6261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 669.21 | 683.84 | 698.47 | 56.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.1915 | 18.766 | 33.34 | 336.4 | 2.65 Output | 0.386 | 0.39349 | 0.40099 | 1.2 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.042 | | | 0.57 Nlocal: 48142.5 ave 49125 max 47160 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 31657.5 ave 32643 max 30672 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 5.39114e+06 ave 5.5012e+06 max 5.28107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 10782270 Ave neighs/atom = 111.98286 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 40 59 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 903 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 42.43 | 42.43 | 42.43 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 903 96285 0 3403.3644 -856536.1 0 -856536.1 1558916.4 4876.7978 2288.9792 3044.316 -0.29380818 -0.18852038 1573.6926 904 96285 0 2812.4396 -856537.2 0 -856537.2 1559242.8 4176.9731 1784.281 2476.0648 -0.29286624 -0.076758323 1116.7729 905 96285 0 2245.3829 -856538 0 -856538 1559557.8 3499.5934 1303.8311 1932.7244 -0.28957462 -0.023780819 738.41643 906 96285 0 1707.4985 -856538.55 0 -856538.55 1559858 2847.726 854.76732 1420.0022 -0.28454533 -0.0042105584 439.25552 907 96285 0 1206.7416 -856538.92 0 -856538.92 1560138.5 2226.2723 447.43541 946.51714 -0.27803922 5.9508237e-05 219.0395 908 96285 0 755.43274 -856539.16 0 -856539.16 1560392.2 1643.0879 97.534376 525.6759 -0.26990126 -6.3071569e-05 75.765796 909 96285 0 373.52991 -856539.31 0 -856539.31 1560607.3 1111.1322 -169.82048 179.27806 -0.25939577 -0.00012498445 3.7994734 910 96285 0 94.695425 -856539.4 0 -856539.4 1560764.6 652.28542 -312.46002 -55.739127 -0.24468889 -0.00017528352 -10.679548 911 96285 0 -25.866066 -856539.46 0 -856539.46 1560832.4 301.99096 -261.31227 -118.27689 -0.22126392 -0.00013489742 0.32264538 912 96285 0 44.573307 -856539.49 0 -856539.49 1560792.1 79.305695 23.790776 30.623451 -0.17548445 -0.00030470329 -14.251633 913 96285 0 15.612586 -856539.49 0 -856539.49 1560808.5 43.735515 -1.1787674 4.2810117 -0.16677798 0.00014078036 0.55037282 914 96285 0 -2.870682 -856539.49 0 -856539.49 1560819 14.33455 -13.021167 -9.9254288 -0.15173513 -0.00084962509 -1.097856 915 96285 0 2.3391432 -856539.49 0 -856539.49 1560816 9.5868725 -1.8996708 -0.66977214 -0.13105119 0.003833742 1.732717 916 96285 0 -0.84959078 -856539.49 0 -856539.49 1560817.8 3.0065468 -3.0551554 -2.5001638 -0.11706125 -0.014334215 -2.2663316 917 96285 0 -1.6300107 -856539.49 0 -856539.49 1560818.3 -1.5739752 -1.6300289 -1.6860281 -0.096835758 0.046576634 0.56493166 918 96285 0 0.16368526 -856539.49 0 -856539.49 1560817.3 -0.63575063 0.64936441 0.47744199 -0.078127101 -0.1340614 0.035207659 919 96285 0 0.18315851 -856539.49 0 -856539.49 1560817.3 -0.59442517 0.65441307 0.48948762 -0.078961557 -0.05890738 0.012895354 920 96285 0 -0.26949199 -856539.49 0 -856539.49 1560817.5 -0.4236474 -0.17959782 -0.20523076 -0.078916363 0.44086632 -0.013565844 921 96285 0 -0.39957752 -856539.49 0 -856539.49 1560817.6 0.015012327 -0.6572054 -0.55653949 -0.032045589 -0.53757835 -0.01180171 922 96285 0 -0.37824199 -856539.49 0 -856539.49 1560817.6 0.29281973 -0.79224209 -0.63530362 -0.019839355 -0.62813418 -0.0075793032 923 96285 0 -0.26390757 -856539.49 0 -856539.49 1560817.5 0.40614023 -0.676573 -0.52128995 -0.034897114 -0.026677119 -0.0052307135 924 96285 0 0.36662478 -856539.49 0 -856539.49 1560817.1 0.51613892 0.2772869 0.30644852 -0.035034577 0.19224373 -0.0047844647 925 96285 0 0.28079839 -856539.49 0 -856539.49 1560817.2 0.32682787 0.25570623 0.25986108 -0.024018567 -0.10271351 -0.0027932848 926 96285 0 -0.71299923 -856539.49 0 -856539.49 1560817.8 -0.86912793 -0.61415196 -0.65571781 -0.033893297 0.53824706 0.008074135 927 96285 0 -2.4531243 -856539.49 0 -856539.49 1560818.7 -3.0939272 -2.061272 -2.2041737 0.018343946 -0.26433503 0.02779474 928 96285 0 -3.0894916 -856539.49 0 -856539.49 1560819.1 -7.7224446 -0.35016949 -1.1958608 0.40120818 -2.3406716 0.067223438 929 96285 0 -1.1475692 -856539.49 0 -856539.49 1560818 -7.0746865 2.336869 1.29511 0.43168636 2.4669515 0.070604617 930 96285 0 9.7732875 -856539.49 0 -856539.49 1560811.8 2.6246992 13.876164 12.819 1.0533515 4.0289802 0.031071044 931 96285 0 11.593381 -856539.49 0 -856539.49 1560810.8 5.2205193 15.185435 14.374189 1.8612124 -5.6114794 -0.001365855 932 96285 0 -15.863654 -856539.49 0 -856539.49 1560826.4 -8.9174434 -20.287021 -18.386497 5.4862621 -10.352217 -0.12266491 933 96285 0 -16.487233 -856539.49 0 -856539.49 1560826.8 -6.0355732 -22.982021 -20.444105 5.9354538 8.8651441 -0.060729254 934 96285 0 13.566837 -856539.49 0 -856539.49 1560809.8 31.305414 2.95533 6.4397669 8.6174264 25.446845 0.2475398 935 96285 0 29.707489 -856539.49 0 -856539.49 1560800.8 50.476985 17.479742 21.165739 11.16707 6.1439015 0.20292254 936 96285 0 14.476182 -856539.49 0 -856539.49 1560809.4 31.757725 4.3590198 7.3117995 11.051408 -4.6746292 -0.20033217 937 96285 0 2.3014053 -856539.49 0 -856539.49 1560816.3 15.120871 -5.1488357 -3.0678194 10.084677 5.7818547 -0.24178502 938 96285 0 -6.7575481 -856539.49 0 -856539.49 1560821.4 0.59507959 -10.966621 -9.9011026 9.3673547 -0.56128465 -0.13852337 939 96285 0 2.6839326 -856539.49 0 -856539.49 1560816 0.79904254 3.8318713 3.420884 7.0986361 -0.38258824 0.29151577 940 96285 0 0.65450066 -856539.49 0 -856539.49 1560817.2 -2.6184146 2.5844455 1.9974711 5.5611633 1.8627354 -0.36700034 941 96285 0 -1.4259832 -856539.49 0 -856539.49 1560818.4 -4.9289233 0.60431245 0.046661206 4.1846493 -1.3342673 -0.37886083 942 96285 0 -2.9005016 -856539.49 0 -856539.49 1560819.2 -5.1137997 -1.6931256 -1.8945796 1.2082765 -0.17536794 0.57269283 943 96285 0 0.50359549 -856539.49 0 -856539.49 1560817.3 -0.76732249 1.1839494 1.0941595 0.80211205 0.67144862 -0.43427371 944 96285 0 0.93563409 -856539.49 0 -856539.49 1560817 0.058213504 1.3979996 1.3506891 0.7263249 -0.2359205 -0.2916636 945 96285 0 0.25448037 -856539.49 0 -856539.49 1560817.4 -0.026215511 0.39189901 0.39775762 0.59099888 -0.0062220531 0.31753856 946 96285 0 -0.43061212 -856539.49 0 -856539.49 1560817.8 -0.427644 -0.42872322 -0.43546913 0.46621292 0.09889517 -0.53122375 947 96285 0 -1.1454371 -856539.49 0 -856539.49 1560818.2 -0.36578589 -1.5405411 -1.5299844 0.11231042 -0.36953657 -0.7105372 948 96285 0 -0.83196224 -856539.49 0 -856539.49 1560818 0.21526998 -1.372252 -1.3389047 -0.086345229 0.13003295 -0.13270359 949 96285 0 0.16625294 -856539.49 0 -856539.49 1560817.5 0.8366012 -0.18372726 -0.15411511 -0.072044533 -0.37496799 0.13824098 950 96285 0 0.49780363 -856539.49 0 -856539.49 1560817.3 0.86804887 0.30348259 0.32187943 -0.085296699 0.1739929 0.11406736 951 96285 0 -0.07462016 -856539.49 0 -856539.49 1560817.6 -0.59872635 0.20439342 0.17047244 -0.052152404 -0.22053735 -0.40555036 952 96285 0 -0.69629567 -856539.49 0 -856539.49 1560817.9 -2.0379513 0.0017630159 -0.052698689 -0.042575786 0.6950227 0.17969344 953 96285 0 -0.69629567 -856539.49 0 -856539.49 1560817.9 -2.0379513 0.0017630159 -0.052698689 -0.042575786 0.6950227 0.17969344 Loop time of 39.778 on 2 procs for 50 steps with 96285 atoms 99.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -856536.099940055 -856539.491899681 -856539.491899681 Force two-norm initial, final = 7655.3417 3.869279 Force max component initial, final = 4745.1203 3.127159 Final line search alpha, max atom move = 1.1874045e-09 3.7132026e-09 Iterations, force evaluations = 50 351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.387 | 38.493 | 38.6 | 1.7 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2442 | 0.35031 | 0.45643 | 17.9 | 0.88 Output | 0.019281 | 0.019689 | 0.020097 | 0.3 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9145 | | | 2.30 Nlocal: 48142.5 ave 48150 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 31721.5 ave 31729 max 31714 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 5.39116e+06 ave 5.39201e+06 max 5.39032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 10782330 Ave neighs/atom = 111.98349 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:12:28