1LAMMPS (10 Feb 2021) 2 using 1 OpenMP thread(s) per MPI task 3# LAMMPS atomistic input script 4 5echo screen 6Reading data file ... 7 orthogonal box = (-0.50514130 -0.80620338 -0.86275307) to (15.783110 15.482048 15.425498) 8 2 by 1 by 2 MPI processor grid 9 reading atoms ... 10 383 atoms 11 reading velocities ... 12 383 velocities 13 scanning bonds ... 14 4 = max bonds/atom 15 scanning angles ... 16 6 = max angles/atom 17 scanning dihedrals ... 18 9 = max dihedrals/atom 19 scanning impropers ... 20 4 = max impropers/atom 21 reading bonds ... 22 342 bonds 23 reading angles ... 24 562 angles 25 reading dihedrals ... 26 534 dihedrals 27 reading impropers ... 28 348 impropers 29Finding 1-2 1-3 1-4 neighbors ... 30 special bond factors lj: 0 0 1 31 special bond factors coul: 0 0 1 32 4 = max # of 1-2 neighbors 33 6 = max # of 1-3 neighbors 34 10 = max # of special neighbors 35 special bonds CPU = 0.000 seconds 36 read_data CPU = 0.007 seconds 37PPPM initialization ... 38 using 12-bit tables for long-range coulomb (src/kspace.cpp:339) 39 G vector (1/distance) = 0.28828666 40 grid = 10 10 10 41 stencil order = 5 42 estimated absolute RMS force accuracy = 0.0027939448 43 estimated relative force accuracy = 8.4138816e-06 44 using double precision FFTW3 45 3d grid and FFT values/proc = 2448 300 46Neighbor list info ... 47 update every 1 steps, delay 10 steps, check yes 48 max neighbors/atom: 2000, page size: 100000 49 master list distance cutoff = 11.5 50 ghost atom cutoff = 11.5 51 binsize = 5.75, bins = 3 3 3 52 3 neighbor lists, perpetual/occasional/extra = 3 0 0 53 (1) pair lj/class2/coul/long, perpetual, skip from (3) 54 attributes: half, newton on 55 pair build: skip 56 stencil: none 57 bin: none 58 (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) 59 attributes: half, newton on 60 pair build: skip 61 stencil: none 62 bin: none 63 (3) neighbor class addition, perpetual 64 attributes: half, newton on 65 pair build: half/bin/newton 66 stencil: half/bin/3d/newton 67 bin: standard 68Per MPI rank memory allocation (min/avg/max) = 14.61 | 14.61 | 14.61 Mbytes 69Step Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 70 0 301.82904 579.96898 4321.3892 -66.809665 -410.49317 0 -0 -0 0 71 100 298.04375 3090.4081 4321.3892 -54.818497 -394.19181 0.001 -0.000159 -0.000106 5.3e-05 72 200 310.33092 -309.90863 4321.3892 -21.078191 -374.44253 0.002 -0.000318 -0.000212 0.000106 73 300 315.61088 1525.1481 4321.3892 -18.374238 -377.75071 0.003 -0.000477 -0.000318 0.000159 74 400 312.54182 -2664.5216 4321.3892 -32.881889 -388.76371 0.004 -0.000636 -0.000424 0.000212 75 500 286.50403 -1376.585 4321.3892 -50.134034 -376.36742 0.005 -0.000795 -0.00053 0.000265 76 600 300.60023 284.99213 4321.3892 -47.171677 -389.45598 0.006 -0.000954 -0.000636 0.000318 77 700 308.29732 1073.8696 4321.3892 -12.684485 -363.73323 0.007 -0.001113 -0.000742 0.000371 78 800 317.48487 -1462.3237 4321.3892 4.0636226 -357.4467 0.008 -0.001272 -0.000848 0.000424 79 900 313.72493 -324.87731 4321.3892 -20.580103 -377.80909 0.009 -0.001431 -0.000954 0.000477 80 1000 302.99504 -677.38297 4321.3892 -38.758301 -383.76949 0.01 -0.00159 -0.00106 0.00053 81 1100 290.41103 142.78671 4321.3892 -46.421824 -377.10399 0.011 -0.001749 -0.001166 0.000583 82 1200 298.74012 581.79745 4321.3892 -41.220211 -381.38645 0.012 -0.001908 -0.001272 0.000636 83 1300 313.23116 -2783.1664 4321.3892 -17.916068 -374.58282 0.013 -0.002067 -0.001378 0.000689 84 1400 301.70712 2170.0306 4321.3892 -26.458336 -370.00302 0.014 -0.002226 -0.001484 0.000742 85 1500 300.7174 -349.15537 4321.3892 -56.891329 -399.30904 0.015 -0.002385 -0.00159 0.000795 86 1600 287.41874 -277.81952 4321.3892 -60.628822 -387.90376 0.016 -0.002544 -0.001696 0.000848 87 1700 295.56039 -432.98283 4321.3892 -47.370139 -383.91573 0.017 -0.002703 -0.001802 0.000901 88 1800 315.72043 -1188.9921 4321.3892 -13.937078 -373.43828 0.018 -0.002862 -0.001908 0.000954 89 1900 313.53863 1643.3549 4321.3892 7.365603 -349.65126 0.019 -0.003021 -0.002014 0.001007 90 2000 311.18112 2374.3207 4321.3892 -9.7438284 -364.07626 0.02 -0.00318 -0.00212 0.00106 91 2100 295.24032 466.16796 4321.3892 -35.490821 -371.67195 0.021 -0.003339 -0.002226 0.001113 92 2200 282.87179 1636.0111 4321.3892 -42.323637 -364.4211 0.022 -0.003498 -0.002332 0.001166 93 2300 297.18685 -883.97776 4321.3892 -28.787759 -367.18534 0.023 -0.003657 -0.002438 0.001219 94 2400 318.59775 -2303.6196 4321.3892 -0.72587064 -363.50339 0.024 -0.003816 -0.002544 0.001272 95 2500 318.14209 -1461.3376 4321.3892 10.908186 -351.35049 0.025 -0.003975 -0.00265 0.001325 96 2600 287.25603 -415.77214 4321.3892 -24.947283 -352.03694 0.026 -0.004134 -0.002756 0.001378 97 2700 299.7018 378.58595 4321.3892 -42.796358 -384.05763 0.027 -0.004293 -0.002862 0.001431 98 2800 295.31255 -659.08579 4321.3892 -32.284662 -368.54804 0.028 -0.004452 -0.002968 0.001484 99 2900 309.8795 -4375.3467 4321.3892 -17.276945 -370.12726 0.029 -0.004611 -0.003074 0.001537 100 3000 287.91462 -7149.9948 4321.3892 -20.860314 -348.6999 0.03 -0.00477 -0.00318 0.00159 101 3100 293.82623 -3141.0831 4321.3892 -58.217371 -392.78832 0.031 -0.004929 -0.003286 0.001643 102 3200 289.44842 1093.5854 4321.3892 -67.992612 -397.57868 0.032 -0.005088 -0.003392 0.001696 103 3300 307.05658 1703.2518 4321.3892 -40.261604 -389.89754 0.033 -0.005247 -0.003498 0.001749 104 3400 299.23166 2098.2994 4321.3892 -25.839494 -366.56544 0.034 -0.005406 -0.003604 0.001802 105 3500 309.34366 -3314.0796 4321.3892 -22.930693 -375.17086 0.035 -0.005565 -0.00371 0.001855 106 3600 301.97112 -490.00268 4321.3892 -40.22153 -384.06682 0.036 -0.005724 -0.003816 0.001908 107 3700 292.86439 878.02723 4321.3892 -69.918206 -403.39394 0.037 -0.005883 -0.003922 0.001961 108 3800 281.14885 -2891.3546 4321.3892 -95.496901 -415.63251 0.038 -0.006042 -0.004028 0.002014 109 3900 275.25119 -3419.5961 4321.3892 -91.728484 -405.1486 0.039 -0.006201 -0.004134 0.002067 110 4000 299.64046 -18.604078 4321.3892 -45.109096 -386.30053 0.04 -0.00636 -0.00424 0.00212 111 4100 303.20774 -2149.4767 4321.3892 -22.706072 -367.95946 0.041 -0.006519 -0.004346 0.002173 112 4200 323.557 778.60454 4321.3892 -13.360431 -381.7849 0.042 -0.006678 -0.004452 0.002226 113 4300 306.93701 -843.67288 4321.3892 -28.429922 -377.92972 0.043 -0.006837 -0.004558 0.002279 114 4400 287.89062 -1549.2749 4321.3892 -51.085751 -378.898 0.044 -0.006996 -0.004664 0.002332 115 4500 282.37972 -3495.7993 4321.3892 -54.898155 -376.43531 0.045 -0.007155 -0.00477 0.002385 116 4600 288.88738 -2975.6583 4321.3892 -23.652516 -352.59975 0.046 -0.007314 -0.004876 0.002438 117 4700 323.41364 -430.21274 4321.3892 1.4373448 -366.82389 0.047 -0.007473 -0.004982 0.002491 118 4800 320.2132 -800.62589 4321.3892 -15.785916 -380.4029 0.048 -0.007632 -0.005088 0.002544 119 4900 285.99636 -1048.0143 4321.3892 -37.750515 -363.40583 0.049 -0.007791 -0.005194 0.002597 120 5000 287.88435 -714.387 4321.3892 -46.68084 -374.48595 0.05 -0.00795 -0.0053 0.00265 121 5100 301.98965 -1111.2563 4321.3892 -42.662038 -386.52843 0.051 -0.008109 -0.005406 0.002703 122 5200 295.24007 206.2696 4321.3892 -26.867836 -363.04868 0.052 -0.008268 -0.005512 0.002756 123 5300 332.83924 684.28212 4321.3892 -5.4953979 -384.48926 0.053 -0.008427 -0.005618 0.002809 124 5400 312.95934 688.8947 4321.3892 -19.110192 -375.46743 0.054 -0.008586 -0.005724 0.002862 125 5500 290.50919 685.04219 4321.3892 -49.889413 -380.68335 0.055 -0.008745 -0.00583 0.002915 126 5600 290.44519 -1431.0927 4321.3892 -59.978304 -390.69936 0.056 -0.008904 -0.005936 0.002968 127 5700 296.11392 249.08543 4321.3892 -57.840117 -395.01599 0.057 -0.009063 -0.006042 0.003021 128 5800 295.2971 -1021.0343 4321.3892 -36.853134 -373.09892 0.058 -0.009222 -0.006148 0.003074 129 5900 312.99245 2317.6907 4321.3892 -0.92647857 -357.32142 0.059 -0.009381 -0.006254 0.003127 130 6000 321.80952 1799.1925 4321.3892 -3.8425727 -370.27723 0.06 -0.00954 -0.00636 0.00318 131 6100 314.13897 583.59526 4321.3892 -26.789549 -384.49 0.061 -0.009699 -0.006466 0.003233 132 6200 294.59733 1662.628 4321.3892 -41.575968 -377.02495 0.062 -0.009858 -0.006572 0.003286 133 6300 301.99333 -2820.7307 4321.3892 -40.930251 -384.80082 0.063 -0.010017 -0.006678 0.003339 134 6400 313.79069 1434.9879 4321.3892 -17.023011 -374.32688 0.064 -0.010176 -0.006784 0.003392 135 6500 316.68009 -1243.0137 4321.3892 6.9647376 -353.6292 0.065 -0.010335 -0.00689 0.003445 136 6600 304.67365 -466.84438 4321.3892 -26.876602 -373.79918 0.066 -0.010494 -0.006996 0.003498 137 6700 298.06799 2670.4379 4321.3892 -48.498678 -387.89959 0.067 -0.010653 -0.007102 0.003551 138 6800 307.15748 -2091.9852 4321.3892 -44.514363 -394.2652 0.068 -0.010812 -0.007208 0.003604 139 6900 314.11314 433.94378 4321.3892 -40.445725 -398.11675 0.069 -0.010971 -0.007314 0.003657 140 7000 290.28512 1932.7129 4321.3892 -43.385828 -373.92462 0.07 -0.01113 -0.00742 0.00371 141 7100 306.15332 1798.9773 4321.3892 -26.806495 -375.41393 0.071 -0.011289 -0.007526 0.003763 142 7200 313.84082 1082.8016 4321.3892 -2.1566803 -359.51763 0.072 -0.011448 -0.007632 0.003816 143 7300 304.58082 -1971.3289 4321.3892 -3.5548316 -350.3717 0.073 -0.011607 -0.007738 0.003869 144 7400 279.70906 -5612.764 4321.3892 -42.331376 -360.82753 0.074 -0.011766 -0.007844 0.003922 145 7500 299.03809 409.68671 4321.3892 -50.936966 -391.4425 0.075 -0.011925 -0.00795 0.003975 146 7600 295.1089 -1049.0651 4321.3892 -39.908211 -375.9397 0.076 -0.012084 -0.008056 0.004028 147 7700 326.2543 1108.1466 4321.3892 -17.854556 -389.35036 0.077 -0.012243 -0.008162 0.004081 148 7800 324.93682 2522.2594 4321.3892 -7.0642925 -377.05992 0.078 -0.012402 -0.008268 0.004134 149 7900 298.51924 1074.0679 4321.3892 -33.415838 -373.33057 0.079 -0.012561 -0.008374 0.004187 150 8000 288.34861 3755.169 4321.3892 -64.507945 -392.84169 0.08 -0.01272 -0.00848 0.00424 151 8100 294.49458 -6569.2528 4321.3892 -55.470311 -390.80229 0.081 -0.012879 -0.008586 0.004293 152 8200 294.42081 -1736.31 4321.3892 -27.095948 -362.34392 0.082 -0.013038 -0.008692 0.004346 153 8300 300.45176 -2955.7034 4321.3892 -13.005077 -355.12031 0.083 -0.013197 -0.008798 0.004399 154 8400 306.18631 -1864.6534 4321.3892 -19.942802 -368.5878 0.084 -0.013356 -0.008904 0.004452 155 8500 274.94119 -696.84819 4321.3892 -40.726002 -353.79313 0.085 -0.013515 -0.00901 0.004505 156 8600 296.90473 -326.94758 4321.3892 -48.921236 -386.99758 0.086 -0.013674 -0.009116 0.004558 157 8700 296.47933 273.95286 4321.3892 -44.51035 -382.1023 0.087 -0.013833 -0.009222 0.004611 158 8800 308.64106 -4158.4956 4321.3892 -26.180045 -377.62019 0.088 -0.013992 -0.009328 0.004664 159 8900 306.06913 1001.6708 4321.3892 -5.8956068 -354.40717 0.089 -0.014151 -0.009434 0.004717 160 9000 331.52736 417.55849 4321.3892 30.278352 -347.22172 0.09 -0.01431 -0.00954 0.00477 161 9100 343.18027 783.58867 4321.3892 38.498844 -352.27004 0.091 -0.014469 -0.009646 0.004823 162 9200 302.01218 -1267.6362 4321.3892 -11.644506 -355.53655 0.092 -0.014628 -0.009752 0.004876 163 9300 299.59771 -97.992875 4321.3892 -34.383643 -375.5264 0.093 -0.014787 -0.009858 0.004929 164 9400 301.96196 -522.15506 4321.3892 -56.429548 -400.2644 0.094 -0.014946 -0.009964 0.004982 165 9500 299.2726 45.199502 4321.3892 -67.484245 -408.2568 0.095 -0.015105 -0.01007 0.005035 166 9600 300.59526 1947.1344 4321.3892 -59.996761 -402.2754 0.096 -0.015264 -0.010176 0.005088 167 9700 298.85333 1339.0759 4321.3892 -27.282363 -367.57752 0.097 -0.015423 -0.010282 0.005141 168 9800 304.7682 1614.6836 4321.3892 -17.938407 -364.96864 0.098 -0.015582 -0.010388 0.005194 169 9900 314.06198 -381.90153 4321.3892 -26.978005 -384.59078 0.099 -0.015741 -0.010494 0.005247 170 10000 291.48372 -3535.7569 4321.3892 -40.409558 -372.31316 0.1 -0.0159 -0.0106 0.0053 171 10100 298.77146 377.33509 4321.3892 -44.706577 -384.9085 0.101 -0.016059 -0.010706 0.005353 172 10200 300.5278 -1636.4621 4321.3892 -45.302923 -387.50474 0.102 -0.016218 -0.010812 0.005406 173 10300 286.71636 -1393.6207 4321.3892 -55.229434 -381.70459 0.103 -0.016377 -0.010918 0.005459 174 10400 302.7732 -1450.5547 4321.3892 -60.290964 -405.04955 0.104 -0.016536 -0.011024 0.005512 175 10500 291.39536 23.712571 4321.3892 -50.665573 -382.46856 0.105 -0.016695 -0.01113 0.005565 176 10600 301.60915 384.08307 4321.3892 -40.133453 -383.56657 0.106 -0.016854 -0.011236 0.005618 177 10700 315.50267 -899.51808 4321.3892 -39.315463 -398.56871 0.107 -0.017013 -0.011342 0.005671 178 10800 282.91288 -2150.7792 4321.3892 -62.037563 -384.18182 0.108 -0.017172 -0.011448 0.005724 179 10900 283.37557 -128.33654 4321.3892 -70.728359 -393.39946 0.109 -0.017331 -0.011554 0.005777 180 11000 305.94655 613.1459 4321.3892 -41.54405 -389.91603 0.11 -0.01749 -0.01166 0.00583 181 11100 303.35918 -8576.8718 4321.3892 -19.657899 -365.08373 0.111 -0.017649 -0.011766 0.005883 182 11200 299.07498 4076.9 4321.3892 -23.072249 -363.61979 0.112 -0.017808 -0.011872 0.005936 183 11300 313.20279 -1496.8816 4321.3892 -35.836437 -392.47088 0.113 -0.017967 -0.011978 0.005989 184 11400 297.35405 1826.9337 4321.3892 -46.782882 -385.37085 0.114 -0.018126 -0.012084 0.006042 185 11500 287.71081 -1824.6607 4321.3892 -45.312985 -372.9205 0.115 -0.018285 -0.01219 0.006095 186 11600 303.82071 -5074.8326 4321.3892 -48.422905 -394.37426 0.116 -0.018444 -0.012296 0.006148 187 11700 286.80493 1053.3019 4321.3892 -53.027393 -379.6034 0.117 -0.018603 -0.012402 0.006201 188 11800 282.17547 -3783.8805 4321.3892 -47.185588 -368.49018 0.118 -0.018762 -0.012508 0.006254 189 11900 294.98257 662.7698 4321.3892 -31.230426 -367.11806 0.119 -0.018921 -0.012614 0.006307 190 12000 317.40674 -1851.7346 4321.3892 -18.526518 -379.94787 0.12 -0.01908 -0.01272 0.00636 191 12100 295.20643 2602.6905 4321.3892 -40.104374 -376.24691 0.121 -0.019239 -0.012826 0.006413 192 12200 312.92965 -825.48779 4321.3892 -63.509168 -419.8326 0.122 -0.019398 -0.012932 0.006466 193 12300 284.32979 -1261.2603 4321.3892 -65.556287 -389.31393 0.123 -0.019557 -0.013038 0.006519 194 12400 306.76638 -1374.8204 4321.3892 -48.760225 -398.06573 0.124 -0.019716 -0.013144 0.006572 195 12500 282.84726 -3020.9699 4321.3892 -41.201304 -363.27084 0.125 -0.019875 -0.01325 0.006625 196 12600 280.12058 -1827.1336 4321.3892 -39.661998 -358.62674 0.126 -0.020034 -0.013356 0.006678 197 12700 306.36894 1035.8367 4321.3892 -25.691405 -374.54435 0.127 -0.020193 -0.013462 0.006731 198 12800 324.9568 -54.872364 4321.3892 -4.5890041 -374.60738 0.128 -0.020352 -0.013568 0.006784 199 12900 296.4954 4439.9932 4321.3892 -27.264023 -364.87428 0.129 -0.020511 -0.013674 0.006837 200 13000 286.45198 3570.5698 4321.3892 -55.975056 -382.14917 0.13 -0.02067 -0.01378 0.00689 201 13100 299.93088 -1502.6529 4321.3892 -50.365237 -391.88736 0.131 -0.020829 -0.013886 0.006943 202 13200 319.13995 -6061.5342 4321.3892 -36.136547 -399.53145 0.132 -0.020988 -0.013992 0.006996 203 13300 288.98937 -1696.0266 4321.3892 -34.106492 -363.16986 0.133 -0.021147 -0.014098 0.007049 204 13400 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294.35693 1813.1997 4321.3892 -55.05898 -390.23422 0.919 -0.146121 -0.097414 0.048707 990 92000 316.92462 3577.3978 4321.3892 -39.706905 -400.57929 0.92 -0.14628 -0.09752 0.04876 991 92100 318.93924 -203.67411 4321.3892 -22.808599 -385.97496 0.921 -0.146439 -0.097626 0.048813 992 92200 303.73332 4642.6756 4321.3892 -23.561783 -369.41363 0.922 -0.146598 -0.097732 0.048866 993 92300 289.4236 -232.33388 4321.3892 -58.150245 -387.70806 0.923 -0.146757 -0.097838 0.048919 994 92400 293.7912 -2646.0445 4321.3892 -72.88732 -407.41838 0.924 -0.146916 -0.097944 0.048972 995 92500 293.41886 -6365.6596 4321.3892 -73.98888 -408.09597 0.925 -0.147075 -0.09805 0.049025 996 92600 283.00402 -1417.9605 4321.3892 -82.440637 -404.68866 0.926 -0.147234 -0.098156 0.049078 997 92700 299.94032 319.79233 4321.3892 -70.851835 -412.38471 0.927 -0.147393 -0.098262 0.049131 998 92800 310.18385 6179.0101 4321.3892 -39.419408 -392.61628 0.928 -0.147552 -0.098368 0.049184 999 92900 326.65437 5028.8243 4321.3892 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0.939 -0.149301 -0.099534 0.049767 1010 94000 305.45942 4481.3861 4321.3892 -54.704004 -402.52131 0.94 -0.14946 -0.09964 0.04982 1011 94100 305.66104 -530.53129 4321.3892 -48.141615 -396.18851 0.941 -0.149619 -0.099746 0.049873 1012 94200 311.58386 1478.8392 4321.3892 -50.548765 -405.33978 0.942 -0.149778 -0.099852 0.049926 1013 94300 296.13855 -829.19923 4321.3892 -79.816161 -417.02008 0.943 -0.149937 -0.099958 0.049979 1014 94400 278.29388 -1387.9016 4321.3892 -93.813448 -410.69819 0.944 -0.150096 -0.100064 0.050032 1015 94500 306.41299 1901.8835 4321.3892 -82.203191 -431.10629 0.945 -0.150255 -0.10017 0.050085 1016 94600 293.1661 -4362.3867 4321.3892 -41.991987 -375.81127 0.946 -0.150414 -0.100276 0.050138 1017 94700 314.97407 4143.7956 4321.3892 -42.025379 -400.67673 0.947 -0.150573 -0.100382 0.050191 1018 94800 299.17732 -1770.1303 4321.3892 -61.840316 -402.50438 0.948 -0.150732 -0.100488 0.050244 1019 94900 290.18993 -805.39885 4321.3892 -71.530543 -401.96095 0.949 -0.150891 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301.99915 4149.7159 4321.3892 -53.63834 -397.51554 0.96 -0.15264 -0.10176 0.05088 1031 96100 294.08647 -1112.8062 4321.3892 -60.279324 -395.1466 0.961 -0.152799 -0.101866 0.050933 1032 96200 293.95832 150.93295 4321.3892 -62.637422 -397.35878 0.962 -0.152958 -0.101972 0.050986 1033 96300 315.73881 -520.37135 4321.3892 -55.043325 -414.56546 0.963 -0.153117 -0.102078 0.051039 1034 96400 306.76278 -444.96927 4321.3892 -42.797003 -392.09841 0.964 -0.153276 -0.102184 0.051092 1035 96500 294.56358 978.82456 4321.3892 -39.884041 -375.29458 0.965 -0.153435 -0.10229 0.051145 1036 96600 303.75568 -2308.6686 4321.3892 -41.843024 -387.72033 0.966 -0.153594 -0.102396 0.051198 1037 96700 294.00353 1255.2874 4321.3892 -60.102803 -394.87563 0.967 -0.153753 -0.102502 0.051251 1038 96800 306.66392 -961.55606 4321.3892 -78.526098 -427.71493 0.968 -0.153912 -0.102608 0.051304 1039 96900 297.69299 2357.4422 4321.3892 -75.135153 -414.10906 0.969 -0.154071 -0.102714 0.051357 1040 97000 291.44608 1512.7812 4321.3892 -32.966457 -364.82721 0.97 -0.15423 -0.10282 0.05141 1041 97100 307.57149 -2313.8028 4321.3892 -21.981697 -372.20395 0.971 -0.154389 -0.102926 0.051463 1042 97200 289.17234 3475.2523 4321.3892 -36.322424 -365.59413 0.972 -0.154548 -0.103032 0.051516 1043 97300 296.97277 -870.4964 4321.3892 -56.757719 -394.91154 0.973 -0.154707 -0.103138 0.051569 1044 97400 288.27513 2479.1772 4321.3892 -69.154326 -397.40441 0.974 -0.154866 -0.103244 0.051622 1045 97500 278.9983 -373.53372 4321.3892 -82.735774 -400.42261 0.975 -0.155025 -0.10335 0.051675 1046 97600 296.71083 2174.0801 4321.3892 -68.636625 -406.49218 0.976 -0.155184 -0.103456 0.051728 1047 97700 312.30281 2818.4763 4321.3892 -36.640588 -392.25025 0.977 -0.155343 -0.103562 0.051781 1048 97800 307.1765 1352.1222 4321.3892 -30.079274 -379.85177 0.978 -0.155502 -0.103668 0.051834 1049 97900 304.47574 -1512.4741 4321.3892 -44.827908 -391.52513 0.979 -0.155661 -0.103774 0.051887 1050 98000 279.18112 -2269.0372 4321.3892 -71.315491 -389.2105 0.98 -0.15582 -0.10388 0.05194 1051 98100 288.89516 4930.1679 4321.3892 -71.506083 -400.46218 0.981 -0.155979 -0.103986 0.051993 1052 98200 290.75754 -1873.6777 4321.3892 -26.087238 -357.16397 0.982 -0.156138 -0.104092 0.052046 1053 98300 307.75259 2802.3315 4321.3892 -15.589508 -366.01798 0.983 -0.156297 -0.104198 0.052099 1054 98400 322.67127 -2731.3691 4321.3892 -35.996568 -403.41248 0.984 -0.156456 -0.104304 0.052152 1055 98500 286.52636 -1028.9427 4321.3892 -59.616517 -385.87533 0.985 -0.156615 -0.10441 0.052205 1056 98600 286.35409 176.54022 4321.3892 -64.739724 -390.80238 0.986 -0.156774 -0.104516 0.052258 1057 98700 312.4911 2261.1309 4321.3892 -49.262257 -405.08632 0.987 -0.156933 -0.104622 0.052311 1058 98800 327.47075 5364.8059 4321.3892 -16.473129 -389.35406 0.988 -0.157092 -0.104728 0.052364 1059 98900 316.43528 -6249.9614 4321.3892 1.3152446 -358.99994 0.989 -0.157251 -0.104834 0.052417 1060 99000 303.90155 4361.9762 4321.3892 -38.3024 -384.34581 0.99 -0.15741 -0.10494 0.05247 1061 99100 294.59088 -1929.1339 4321.3892 -56.823405 -392.26504 0.991 -0.157569 -0.105046 0.052523 1062 99200 301.0342 2211.1278 4321.3892 -67.942152 -410.7206 0.992 -0.157728 -0.105152 0.052576 1063 99300 295.1337 4205.5296 4321.3892 -68.848799 -404.90852 0.993 -0.157887 -0.105258 0.052629 1064 99400 303.49339 -1461.6506 4321.3892 -49.503477 -395.08213 0.994 -0.158046 -0.105364 0.052682 1065 99500 290.75095 4755.2981 4321.3892 -30.788834 -361.85806 0.995 -0.158205 -0.10547 0.052735 1066 99600 294.86767 -2615.0053 4321.3892 -32.466953 -368.22376 0.996 -0.158364 -0.105576 0.052788 1067 99700 310.19179 3993.299 4321.3892 -67.550991 -420.7569 0.997 -0.158523 -0.105682 0.052841 1068 99800 295.81008 -3918.2897 4321.3892 -87.924529 -424.75443 0.998 -0.158682 -0.105788 0.052894 1069 99900 282.77917 -3831.5119 4321.3892 -83.36447 -405.35647 0.999 -0.158841 -0.105894 0.052947 1070 100000 317.98276 3771.4424 4321.3892 -56.696144 -418.7734 1 -0.159 -0.106 0.053 1071Loop time of 93.0112 on 4 procs for 100000 steps with 383 atoms 1072 1073Performance: 92.892 ns/day, 0.258 hours/ns, 1075.139 timesteps/s 107495.8% CPU use with 4 MPI tasks x 1 OpenMP threads 1075 1076MPI task timing breakdown: 1077Section | min time | avg time | max time |%varavg| %total 1078--------------------------------------------------------------- 1079Pair | 46.179 | 49.095 | 51.598 | 29.6 | 52.78 1080Bond | 7.6472 | 7.9701 | 8.3621 | 10.2 | 8.57 1081Kspace | 24.203 | 27.04 | 30.176 | 43.9 | 29.07 1082Neigh | 3.0042 | 3.0132 | 3.0219 | 0.5 | 3.24 1083Comm | 4.3207 | 4.3772 | 4.4554 | 2.6 | 4.71 1084Output | 0.022658 | 0.0522 | 0.1405 | 22.3 | 0.06 1085Modify | 1.033 | 1.0845 | 1.1318 | 4.2 | 1.17 1086Other | | 0.3793 | | | 0.41 1087 1088Nlocal: 95.7500 ave 104 max 89 min 1089Histogram: 1 0 1 0 0 0 1 0 0 1 1090Nghost: 3288.50 ave 3291 max 3283 min 1091Histogram: 1 0 0 0 0 0 0 1 0 2 1092Neighs: 0.00000 ave 0 max 0 min 1093Histogram: 4 0 0 0 0 0 0 0 0 0 1094 1095Total # of neighbors = 0 1096Ave neighs/atom = 0.0000000 1097Ave special neighs/atom = 4.7206266 1098Neighbor list builds = 2992 1099Dangerous builds = 0 1100System init for write_data ... 1101PPPM initialization ... 1102 using 12-bit tables for long-range coulomb (src/kspace.cpp:339) 1103 G vector (1/distance) = 0.28828666 1104 grid = 10 10 10 1105 stencil order = 5 1106 estimated absolute RMS force accuracy = 0.0027939412 1107 estimated relative force accuracy = 8.4138709e-06 1108 using double precision FFTW3 1109 3d grid and FFT values/proc = 2448 300 1110Total wall time: 0:01:33 1111