#------------------------------------------------------------------------------- # Stage 2.6: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 12000 12000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.2 0 3.2 fix ad2 subset_Layer1 ave/time 1 12000 12000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 12000 12000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.7 0 2.7 fix ad4 subset_Layer1 ave/time 1 12000 12000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 12000 12000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 12000 12000 c_myADF6[*] file tmp6.adf mode vector timestep 1 run 12000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25956456 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0028924598 estimated relative force accuracy = 8.7105569e-06 using double precision KISS FFT 3d grid and FFT values/proc = 21978 9600 generated 0 of 36 mixed pair_coeff terms from sixthpower 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 7 13 7 neighbor lists, perpetual/occasional/extra = 1 6 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard (2) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (3) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (4) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (6) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (7) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19 | 22.28 | 31.56 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 3000000 3000000 365921.03 143799.62 1.371895 212.86096 280.95318 351.80697 0 0 271482.23 -52165.788 -383.45046 -378998.96 -159049.75 8210.4053 3000100 3000100 334112.75 143799.62 1.371895 286.96538 7254.4496 2873.6757 0 0 274368.7 -67131.115 -383.45046 -379111.95 -161746.24 11068.737 3000200 3000200 334338.71 143799.62 1.371895 290.75592 7715.4654 3065.6116 0 0 274603.94 -67732.99 -383.45046 -379101.59 -161449.56 11214.945 3000300 3000300 335488.28 143799.62 1.371895 294.8376 7665.0609 2807.8455 0 0 275380.97 -67971.472 -383.45046 -379083.68 -161201.27 11372.382 3000400 3000400 334773.89 143799.62 1.371895 300.46972 7697.27 2992.2891 0 0 275197.86 -67919.723 -383.45046 -379079.59 -161111.89 11589.622 3000500 3000500 335576.82 143799.62 1.371895 302.91822 7656.4009 2935.4064 0 0 275138.2 -67712.584 -383.45046 -379069.44 -161052.02 11684.065 3000600 3000600 334575.54 143799.62 1.371895 302.19751 7763.5464 2907.4328 0 0 274799.86 -67472.295 -383.45046 -379073.19 -161074.64 11656.266 3000700 3000700 335881.08 143799.62 1.371895 296.35519 7745.2188 2914.1544 0 0 275514.87 -68154.178 -383.45046 -379084.17 -161064.11 11430.918 3000800 3000800 335262.02 143799.62 1.371895 300.18314 7722.3024 2924.064 0 0 275388.01 -68362.158 -383.45046 -379071.87 -161399.66 11578.569 3000900 3000900 334568.41 143799.62 1.371895 296.42215 7797.2265 2843.1223 0 0 275188.17 -68059.331 -383.45046 -379069.16 -161299.97 11433.501 3001000 3001000 335204.48 143799.62 1.371895 299.18185 7683.4974 3048.325 0 0 275170.37 -68096.907 -383.45046 -379080.91 -161275.62 11539.947 3001100 3001100 335191.2 143799.62 1.371895 298.82173 7878.5759 2828.21 0 0 275392.38 -68111.511 -383.45046 -379095.95 -161108.29 11526.057 3001200 3001200 335498.94 143799.62 1.371895 296.47331 7814.4247 2956.328 0 0 275057.92 -67754.403 -383.45046 -379080.38 -161006.11 11435.474 3001300 3001300 333840 143799.62 1.371895 300.16051 8099.9888 2979.2948 0 0 275046.31 -68267.965 -383.45046 -379084.94 -161227.31 11577.696 3001400 3001400 334480.72 143799.62 1.371895 300.63 7838.7233 2902.8619 0 0 274841.67 -67865.36 -383.45046 -379094.35 -161376.45 11595.805 3001500 3001500 334655.86 143799.62 1.371895 297.30461 7868.0375 2905.7701 0 0 275057.72 -68095.319 -383.45046 -379075.16 -161338.95 11467.539 3001600 3001600 334250.99 143799.62 1.371895 296.66932 7939.1976 2991.9295 0 0 275071.77 -68359.735 -383.45046 -379077.8 -161434.64 11443.035 3001700 3001700 334541.61 143799.62 1.371895 292.91207 7948.4419 2928.606 0 0 275196.61 -68383.748 -383.45046 -379077.81 -161387.9 11298.111 3001800 3001800 334751.05 143799.62 1.371895 300.07618 7978.9534 2942.0363 0 0 275430.22 -68732.815 -383.45046 -379067.93 -161449.53 11574.443 3001900 3001900 334636.5 143799.62 1.371895 298.40735 7976.2481 2975.5421 0 0 275129.5 -68288.947 -383.45046 -379066.39 -161274.04 11510.073 3002000 3002000 334638.83 143799.62 1.371895 299.54402 8170.496 2961.677 0 0 275346.29 -68686.365 -383.45046 -379070.32 -161278.22 11553.917 3002100 3002100 335218.98 143799.62 1.371895 294.70573 7981.8405 3015.0354 0 0 275229.76 -68346.699 -383.45046 -379080.51 -161200.57 11367.296 3002200 3002200 333821.34 143799.62 1.371895 298.38025 8129.7072 3013.7984 0 0 275098.43 -68622.319 -383.45046 -379080.73 -161461.12 11509.028 3002300 3002300 334690.78 143799.62 1.371895 295.16078 7927.04 2875.6564 0 0 274936.93 -68139.664 -383.45046 -379093.4 -161493.43 11384.848 3002400 3002400 334843.35 143799.62 1.371895 294.72551 7924.2144 2834.9092 0 0 275047.19 -68166.942 -383.45046 -379077.04 -161437.68 11368.059 3002500 3002500 335485.41 143799.62 1.371895 299.37937 8057.4072 2938.302 0 0 275288.93 -68556.779 -383.45046 -379084.53 -161356.67 11547.566 3002600 3002600 334971.67 143799.62 1.371895 299.79441 7976.0206 2985.6385 0 0 275179.43 -68402.308 -383.45046 -379089.27 -161350.49 11563.575 3002700 3002700 334715.81 143799.62 1.371895 296.88633 8159.3555 2982.8812 0 0 275357.03 -68686.259 -383.45046 -379078.18 -161265.17 11451.405 3002800 3002800 335748.87 143799.62 1.371895 299.17061 7972.1124 2948.0422 0 0 275371.06 -68623.156 -383.45046 -379075.98 -161407.92 11539.514 3002900 3002900 334573.17 143799.62 1.371895 295.02317 8118.745 2918.4777 0 0 275351.02 -68626.453 -383.45046 -379084.85 -161323.05 11379.54 3003000 3003000 334433.91 143799.62 1.371895 298.15079 8149.4364 3012.8023 0 0 275304.48 -68874.074 -383.45046 -379091.27 -161498.63 11500.177 3003100 3003100 333742.79 143799.62 1.371895 298.50596 8259.1819 2940.6216 0 0 275111.85 -68780.087 -383.45046 -379083.25 -161551.69 11513.877 3003200 3003200 333995.19 143799.62 1.371895 293.63782 8185.7514 3064.687 0 0 275085.62 -68585.268 -383.45046 -379060.9 -161310.1 11326.105 3003300 3003300 334345.68 143799.62 1.371895 300.44751 8378.4784 3102.7302 0 0 275188.51 -68982.009 -383.45046 -379078.39 -161390.68 11588.766 3003400 3003400 335361.65 143799.62 1.371895 301.1663 8218.5311 2918.6219 0 0 275698.6 -69174.537 -383.45046 -379079 -161417.78 11616.491 3003500 3003500 334867.24 143799.62 1.371895 299.85039 8216.4101 3023.7083 0 0 275513.31 -69163.044 -383.45046 -379069.77 -161479.39 11565.734 3003600 3003600 334362.27 143799.62 1.371895 300.10049 8091.6554 2965.35 0 0 275224.52 -68830.534 -383.45046 -379081.9 -161630.91 11575.38 3003700 3003700 334358.27 143799.62 1.371895 295.39081 8364.5028 3130.1116 0 0 275406.02 -69445.161 -383.45046 -379076.43 -161620.95 11393.72 3003800 3003800 335259.45 143799.62 1.371895 289.80692 7984.2939 2998.2379 0 0 275113.46 -68628.107 -383.45046 -379069.54 -161601.65 11178.34 3003900 3003900 334589.06 143799.62 1.371895 296.48035 8274.1293 2955.6351 0 0 275507.56 -69345.439 -383.45046 -379088.26 -161696.38 11435.746 3004000 3004000 335075.23 143799.62 1.371895 294.72734 8116.248 3027.7849 0 0 275237.08 -68824.958 -383.45046 -379074.7 -161518.55 11368.129 3004100 3004100 335278.53 143799.62 1.371895 300.63123 8169.1967 2961.7581 0 0 275400.19 -69052.326 -383.45046 -379086.26 -161607.44 11595.852 3004200 3004200 334720.35 143799.62 1.371895 298.88696 8286.3011 3027.554 0 0 275479.67 -69133.865 -383.45046 -379081.74 -161422.07 11528.573 3004300 3004300 334741.91 143799.62 1.371895 299.92476 8132.5385 3011.152 0 0 275171.4 -68679.129 -383.45046 -379059.5 -161423.53 11568.602 3004400 3004400 335015.49 143799.62 1.371895 301.37127 8258.5137 3077.0124 0 0 275488.98 -69297.545 -383.45046 -379060.98 -161534.02 11624.397 3004500 3004500 334947.03 143799.62 1.371895 293.38828 8253.6044 3026.4187 0 0 275416.67 -69090.26 -383.45046 -379072.52 -161466.09 11316.48 3004600 3004600 335006.13 143799.62 1.371895 296.33817 8289.5512 2929.0833 0 0 275458.7 -69150.337 -383.45046 -379078.11 -161551.11 11430.262 3004700 3004700 333568.37 143799.62 1.371895 297.61777 8493.5788 2999.9279 0 0 275164.43 -69043.644 -383.45046 -379069.38 -161455.09 11479.618 3004800 3004800 334349.26 143799.62 1.371895 299.76934 8423.0672 3086.9718 0 0 275394.5 -69309.527 -383.45046 -379073.44 -161478.43 11562.608 3004900 3004900 335407.85 143799.62 1.371895 300.09158 8189.3384 3043.4646 0 0 275594.96 -69274.753 -383.45046 -379069.66 -161516.65 11575.037 3005000 3005000 334125.36 143799.62 1.371895 296.1765 8386.6499 3097.4806 0 0 275393.32 -69390.915 -383.45046 -379075.73 -161589.19 11424.026 3005100 3005100 334246.62 143799.62 1.371895 296.62722 8284.6996 2991.7634 0 0 275243.53 -69131.715 -383.45046 -379072.56 -161684.28 11441.411 3005200 3005200 333892.1 143799.62 1.371895 299.16225 8393.2023 2968.3992 0 0 275299.54 -69240.046 -383.45046 -379075.65 -161654.55 11539.191 3005300 3005300 334202.1 143799.62 1.371895 303.12367 8330.5 2974.8705 0 0 275304.52 -69240.942 -383.45046 -379071.14 -161702.19 11691.99 3005400 3005400 333977.44 143799.62 1.371895 299.51872 8473.383 3103.0305 0 0 275451.49 -69484.526 -383.45046 -379086.06 -161542.68 11552.941 3005500 3005500 334482.74 143799.62 1.371895 299.26758 8365.8469 2992.6003 0 0 275529.03 -69419.668 -383.45046 -379058.8 -161590.99 11543.254 3005600 3005600 335189.55 143799.62 1.371895 296.1899 8372.7301 3144.0281 0 0 275601.26 -69618.173 -383.45046 -379079.96 -161580.11 11424.543 3005700 3005700 334737.96 143799.62 1.371895 296.94542 8482.1489 2923.0878 0 0 275549.7 -69490.349 -383.45046 -379067.54 -161602.95 11453.684 3005800 3005800 335398.13 143799.62 1.371895 298.02227 8349.5614 2973.3107 0 0 275942.47 -69683.106 -383.45046 -379060.87 -161478.63 11495.22 3005900 3005900 335096.3 143799.62 1.371895 300.36565 8338.5416 3072.8564 0 0 275707 -69513.432 -383.45046 -379085.48 -161480.52 11585.608 3006000 3006000 334628.16 143799.62 1.371895 298.44075 8353.0904 2904.7098 0 0 275563.68 -69200.892 -383.45046 -379087.74 -161467.15 11511.362 3006100 3006100 334763.06 143799.62 1.371895 298.98234 8323.0929 3045.194 0 0 275116.74 -69005.61 -383.45046 -379083.77 -161604.36 11532.252 3006200 3006200 334793.02 143799.62 1.371895 296.89502 8177.1013 2998.3141 0 0 275368.14 -69025.319 -383.45046 -379076.99 -161558.75 11451.74 3006300 3006300 334709.39 143799.62 1.371895 299.06764 8291.4689 3002.1894 0 0 275169.97 -69005.843 -383.45046 -379077.14 -161619.36 11535.542 3006400 3006400 334126.47 143799.62 1.371895 296.88552 8431.1479 3149.2692 0 0 275381.55 -69375.154 -383.45046 -379088.39 -161501.57 11451.374 3006500 3006500 334186.33 143799.62 1.371895 300.76615 8456.8979 2972.346 0 0 275361.34 -69250.13 -383.45046 -379060.31 -161519.85 11601.056 3006600 3006600 335018.98 143799.62 1.371895 298.31791 8330.3638 3044.6282 0 0 275426.57 -69075.126 -383.45046 -379057.57 -161331.13 11506.624 3006700 3006700 334804.64 143799.62 1.371895 298.40136 8472.5106 3019.5632 0 0 275435.11 -69327.434 -383.45046 -379065.65 -161465.9 11509.842 3006800 3006800 334086.94 143799.62 1.371895 298.00366 8438.4826 2974.5438 0 0 275119.17 -69106.089 -383.45046 -379067.88 -161641.78 11494.502 3006900 3006900 334586.18 143799.62 1.371895 296.51274 8388.2882 2985.8163 0 0 275466.34 -69360.153 -383.45046 -379078.11 -161597.82 11436.995 3007000 3007000 335071.49 143799.62 1.371895 300.89765 8313.2752 2933.3446 0 0 275360.81 -69174.495 -383.45046 -379081.16 -161648.22 11606.128 3007100 3007100 334559.64 143799.62 1.371895 299.40438 8343.1763 3012.7517 0 0 275248.59 -69029.723 -383.45046 -379062.18 -161487.38 11548.531 3007200 3007200 333491.3 143799.62 1.371895 297.5421 8576.2384 2983.0259 0 0 275190.69 -69070.795 -383.45046 -379079.96 -161400.8 11476.699 3007300 3007300 334625.53 143799.62 1.371895 300.14618 8136.7997 2969.1724 0 0 275275.57 -68983.577 -383.45046 -379075.44 -161677.47 11577.143 3007400 3007400 334621.97 143799.62 1.371895 295.79104 8252.5223 3146.0564 0 0 275245.01 -69225.799 -383.45046 -379077.63 -161659.83 11409.158 3007500 3007500 333754.49 143799.62 1.371895 296.6414 8396.8327 3036.2709 0 0 275177.97 -69186.103 -383.45046 -379064.32 -161639.36 11441.958 3007600 3007600 334362.58 143799.62 1.371895 299.13817 8437.9404 2998.7622 0 0 275297.63 -69271.07 -383.45046 -379068.11 -161604.85 11538.262 3007700 3007700 334466.74 143799.62 1.371895 302.05204 8356.1076 3064.5608 0 0 275293.03 -69281.314 -383.45046 -379058.69 -161626.31 11650.655 3007800 3007800 334329.62 143799.62 1.371895 300.15335 8484.309 2946.8266 0 0 275323.36 -69231.472 -383.45046 -379067.76 -161544.74 11577.42 3007900 3007900 334224.28 143799.62 1.371895 296.57848 8378.0706 3006.8324 0 0 275188.77 -69125.224 -383.45046 -379066.76 -161618.31 11439.531 3008000 3008000 334128.47 143799.62 1.371895 297.84182 8442.4481 3105.5141 0 0 275512.82 -69727.566 -383.45046 -379071.29 -161738.07 11488.26 3008100 3008100 333763.98 143799.62 1.371895 299.04609 8520.8955 2981.5638 0 0 275260.11 -69455.835 -383.45046 -379071.75 -161765.01 11534.711 3008200 3008200 334873.97 143799.62 1.371895 299.62062 8422.2559 3057.4931 0 0 275490.59 -69506.744 -383.45046 -379081.73 -161618.13 11556.871 3008300 3008300 334649.63 143799.62 1.371895 301.22702 8181.0571 3094.7352 0 0 275038.26 -68836.329 -383.45046 -379070.83 -161593.11 11618.833 3008400 3008400 334251.52 143799.62 1.371895 300.37295 8406.4537 3047.9429 0 0 275061.69 -69073.095 -383.45046 -379069.43 -161626.43 11585.89 3008500 3008500 335140.1 143799.62 1.371895 297.0505 8210.2702 3071.2631 0 0 275442.42 -69422.431 -383.45046 -379053.26 -161751.74 11457.738 3008600 3008600 334099.95 143799.62 1.371895 298.37232 8519.8894 2985.8155 0 0 275576.94 -69787.915 -383.45046 -379082.06 -161787.33 11508.722 3008700 3008700 333899.52 143799.62 1.371895 296.40266 8469.1806 3057.3194 0 0 275187.19 -69232.061 -383.45046 -379083.68 -161602.05 11432.749 3008800 3008800 333849.74 143799.62 1.371895 300.43713 8565.1932 2964.3466 0 0 275227.64 -69324.713 -383.45046 -379072.47 -161640.01 11588.365 3008900 3008900 334433.22 143799.62 1.371895 298.99872 8646.8759 2935.1368 0 0 275588.58 -69635.151 -383.45046 -379078.78 -161543.34 11532.883 3009000 3009000 333745.28 143799.62 1.371895 296.23803 8515.4221 3067.6456 0 0 275332.79 -69424.855 -383.45046 -379065.64 -161574.63 11426.399 3009100 3009100 334105.04 143799.62 1.371895 294.91096 8501.1893 2982.4487 0 0 275258.34 -69352.552 -383.45046 -379082.05 -161692.62 11375.212 3009200 3009200 335001.32 143799.62 1.371895 298.65477 8540.0724 2958.2677 0 0 275634.39 -69809.454 -383.45046 -379074.28 -161751.01 11519.617 3009300 3009300 334758.59 143799.62 1.371895 298.07803 8463.114 3066.5366 0 0 275603.97 -69697.143 -383.45046 -379049.32 -161612.84 11497.371 3009400 3009400 334412.22 143799.62 1.371895 302.96163 8487.0191 3004.0114 0 0 275423.39 -69591.863 -383.45046 -379074.18 -161751.62 11685.74 3009500 3009500 334546.98 143799.62 1.371895 297.83857 8400.1234 3056.5314 0 0 275540.47 -69475.071 -383.45046 -379077.34 -161555.29 11488.135 3009600 3009600 334462.47 143799.62 1.371895 296.90724 8311.9182 3028.2287 0 0 275257.95 -69181.614 -383.45046 -379056.58 -161640.1 11452.212 3009700 3009700 334172.27 143799.62 1.371895 296.61411 8352.257 2943.9535 0 0 275298.79 -69271.729 -383.45046 -379061.56 -161738.28 11440.905 3009800 3009800 334292.14 143799.62 1.371895 297.80324 8464.5554 3034.1898 0 0 275233.82 -69422.337 -383.45046 -379087.55 -161777.33 11486.772 3009900 3009900 335049.91 143799.62 1.371895 299.33262 8240.2845 2948.7566 0 0 275441 -69251.536 -383.45046 -379065.34 -161686.84 11545.763 3010000 3010000 334961.37 143799.62 1.371895 300.83752 8338.5982 3098.4455 0 0 275398.14 -69362.426 -383.45046 -379077.64 -161604.88 11603.809 3010100 3010100 334724.58 143799.62 1.371895 297.27684 8508.5104 3086.9032 0 0 275443.82 -69495.601 -383.45046 -379068.17 -161524.54 11466.468 3010200 3010200 334397.05 143799.62 1.371895 297.39185 8468.0958 3001.9957 0 0 275289.99 -69351.038 -383.45046 -379058.03 -161648.99 11470.904 3010300 3010300 334512.98 143799.62 1.371895 296.02499 8470.0971 3042.6897 0 0 275488.82 -69613.072 -383.45046 -379068.88 -161680.35 11418.182 3010400 3010400 334316.77 143799.62 1.371895 297.01707 8393.6433 2974.3634 0 0 275209.63 -69174.059 -383.45046 -379081.47 -161677.89 11456.448 3010500 3010500 334355.93 143799.62 1.371895 299.636 8505.9557 2933.9546 0 0 275260.64 -69368.626 -383.45046 -379074.74 -161742.81 11557.464 3010600 3010600 334789.97 143799.62 1.371895 300.41428 8225.5412 3001.497 0 0 275478.81 -69418.442 -383.45046 -379080.96 -161793.55 11587.484 3010700 3010700 334810.68 143799.62 1.371895 296.32959 8569.5291 3019.5525 0 0 275816.7 -69999.282 -383.45046 -379076.68 -161670.18 11429.931 3010800 3010800 334514.91 143799.62 1.371895 297.8394 8571.3534 2986.9254 0 0 275564.13 -69672.535 -383.45046 -379084.99 -161635.12 11488.167 3010900 3010900 334428.47 143799.62 1.371895 300.36525 8455.053 2971.1634 0 0 275385.52 -69291.604 -383.45046 -379091.79 -161571.66 11585.593 3011000 3011000 334668.65 143799.62 1.371895 301.90792 8482.8732 2944.7661 0 0 275504.33 -69542.419 -383.45046 -379074.28 -161684.73 11645.096 3011100 3011100 334152.17 143799.62 1.371895 297.5153 8461.5724 3030.144 0 0 275317.72 -69431.442 -383.45046 -379074.51 -161696.52 11475.666 3011200 3011200 333869.31 143799.62 1.371895 298.22689 8606.3485 2891.2634 0 0 275498.86 -69651.735 -383.45046 -379078.2 -161733.47 11503.113 3011300 3011300 333524.06 143799.62 1.371895 298.35665 8538.5657 3041.8379 0 0 275297.97 -69511.347 -383.45046 -379081.03 -161714.01 11508.118 3011400 3011400 334500.27 143799.62 1.371895 298.27372 8482.8018 3072.1122 0 0 275392.97 -69518.354 -383.45046 -379060.54 -161631.02 11504.919 3011500 3011500 333470.77 143799.62 1.371895 302.61453 8631.8072 3000.2628 0 0 275404.71 -69600.12 -383.45046 -379073.05 -161636.4 11672.351 3011600 3011600 335402.39 143799.62 1.371895 298.81918 8417.7342 2910.4689 0 0 275727.85 -69504.839 -383.45046 -379078.55 -161527.33 11525.958 3011700 3011700 334276.64 143799.62 1.371895 295.20587 8510.6351 3083.0094 0 0 275511.24 -69696.115 -383.45046 -379044.54 -161635.77 11386.587 3011800 3011800 333955.52 143799.62 1.371895 296.61352 8511.3513 3031.8345 0 0 275395.68 -69608.052 -383.45046 -379070.87 -161740.06 11440.882 3011900 3011900 334488.03 143799.62 1.371895 298.30606 8434.9121 3022.976 0 0 275463.86 -69665.235 -383.45046 -379052.52 -161796 11506.166 3012000 3012000 334321.27 143799.62 1.371895 298.02637 8462.3861 3130.82 0 0 275343.13 -69526.892 -383.45046 -379075.97 -161666.52 11495.378 Loop time of 1412.99 on 8 procs for 12000 steps with 13901 atoms Performance: 0.734 ns/day, 32.708 hours/ns, 8.493 timesteps/s 99.0% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.8 | 166.21 | 232.79 | 287.0 | 11.76 Bond | 0.62579 | 0.72488 | 0.94055 | 14.1 | 0.05 Kspace | 41.599 | 107.35 | 136.47 | 352.9 | 7.60 Neigh | 17.777 | 17.792 | 17.805 | 0.3 | 1.26 Comm | 3.7055 | 4.5709 | 5.0408 | 22.2 | 0.32 Output | 0.014829 | 0.015033 | 0.016073 | 0.3 | 0.00 Modify | 1115.6 | 1115.7 | 1115.8 | 0.3 | 78.96 Other | | 0.6538 | | | 0.05 Nlocal: 1737.62 ave 2090 max 1586 min Histogram: 4 1 1 0 0 0 0 0 0 2 Nghost: 13822.2 ave 14452 max 12660 min Histogram: 2 0 0 0 0 0 0 2 2 2 Neighs: 976303 ave 1.36127e+06 max 805531 min Histogram: 3 3 0 0 0 0 0 0 0 2 FullNghs: 1.95261e+06 ave 2.68234e+06 max 1.60786e+06 min Histogram: 4 1 1 0 0 0 0 0 0 2 Total # of neighbors = 15620844 Ave neighs/atom = 1123.7209 Ave special neighs/atom = 1.8838932 Neighbor list builds = 605 Dangerous builds = 0 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 Total wall time: 38:04:18