LAMMPS (13 Jan 2016-ICMS) using 5 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines using multi-threaded neighbor list subroutines Reading data file ... orthogonal box = (-75 -75 -78.8087) to (75 75 78.8087) 2 by 2 by 4 MPI processor grid WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:478) reading atoms ... 302599 atoms reading velocities ... 302599 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 24 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom reading bonds ... 217524 bonds reading angles ... 173589 angles reading dihedrals ... 119700 dihedrals reading impropers ... 3150 impropers Finding 1-2 1-3 1-4 neighbors ... Special bond factors lj: 0 0 0 Special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 11 = max # of 1-3 neighbors 22 = max # of 1-4 neighbors 26 = max # of special neighbors Setting atom values ... 1 settings made for image 47565 atoms in group pmma 255033 atoms in group water 1 atoms in group colloid 11989 atoms in group anchoredH_gross 11835 atoms in group anchoredH_net 290764 atoms in group pgroup 290764 atoms in group dilation 35730 atoms in group mobile_pmma System init for delete_bonds ... PPPM initialization ... G vector (1/distance) = 0.213136 grid = 60 60 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0349989 estimated relative force accuracy = 0.000105398 using double precision FFTs 3d grid and FFT values/proc = 24500 14400 Hybrid pair style last /omp style colloid Last active /omp style is kspace_style pppm/omp WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:442) Neighbor list info ... 3 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 100000, page size: 1000000 master list distance cutoff = 67.3 ghost atom cutoff = 67.3 binsize = 7, bins = 22 22 23 Deleting bonds ... 217524 total bonds, 207144 turned on, 10380 turned off 173589 total angles, 156661 turned on, 16928 turned off 119700 total dihedrals, 99939 turned on, 19761 turned off 3150 total impropers, 2616 turned on, 534 turned off Finding SHAKE clusters ... 196 = # of size 2 clusters 2597 = # of size 3 clusters 4335 = # of size 4 clusters 85011 = # of frozen angles PPPM initialization ... G vector (1/distance) = 0.213136 grid = 60 60 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0349989 estimated relative force accuracy = 0.000105398 using double precision FFTs 3d grid and FFT values/proc = 24500 14400 Hybrid pair style last /omp style colloid Last active /omp style is kspace_style pppm/omp WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:442) Setting up Verlet run ... Unit style : real Current step : 0 Time step : 2 Memory usage per processor = 596.706 Mbytes Step a1_temp a2_temp t1[3] Press E_pair E_mol TotEng 0 299.34204 303.63729 63.682794 151.35499 -720184.71 46354.306 -484816.01 1 299.39648 302.77922 56.023212 155.63814 -720172.88 46399.65 -484808.9 2 299.49561 301.33575 68.871384 186.66604 -720171.81 46487.466 -484794.38 3 299.60928 300.20643 67.982173 154.04047 -720211.02 46565.801 -484795.12 4 299.69378 300.3615 129.04813 272.34678 -720197.36 46540.433 -484754.39 5 299.72632 301.23003 -45.716735 169.85056 -720252.08 46459.452 -484797.46 6 299.70601 301.38457 -67.936364 140.25514 -720251.71 46454.937 -484798.31 7 299.6443 301.15187 -52.104586 150.05192 -720217.05 46474.698 -484796.05 8 299.55346 300.53952 18.084301 197.69777 -720146.85 46518.066 -484782.58 9 299.4775 299.75879 4.2497005 160.13269 -720101.7 46569.629 -484792.84 10 299.45099 299.4454 46.009606 163.56013 -720077.99 46576.843 -484803.43 11 299.4958 298.96683 27.121911 123.5128 -720108.87 46616.29 -484813.57 12 299.59901 298.53983 93.98958 157.21909 -720129.52 46644.137 -484792.07 13 299.73692 298.90087 10.228406 148.58384 -720168.75 46578.561 -484795.62 14 299.87196 299.73464 -118.35203 134.99156 -720213.77 46478.086 -484798.07 15 299.96493 300.68652 -43.696487 143.05775 -720249.36 46382.457 -484797.29 16 300.00415 300.99106 -97.549593 123.6582 -720285.33 46367.864 -484802.57 17 299.98912 300.30917 -46.704555 126.69796 -720293.95 46460.902 -484785.47 18 299.92108 299.76669 -94.054233 74.638632 -720292.55 46525.45 -484800.91 19 299.80778 299.60989 -7.8372043 173.09806 -720209.83 46543.288 -484772.73 20 299.68585 299.50115 0.44096918 141.72285 -720165.56 46563.876 -484779.41 21 299.56633 299.67734 -103.76667 118.34509 -720122.45 46560.457 -484784.03 22 299.4539 300.20028 -48.383289 216.402 -720049.54 46531.482 -484751.36 23 299.36478 300.96874 -102.36603 151.16126 -720042.25 46479.664 -484772.7 24 299.28089 301.5081 -45.307643 115.81723 -720013.72 46429.034 -484790.28 25 299.19318 301.08986 22.723444 183.47121 -719931.86 46449.635 -484769.81 26 299.10813 300.24397 -21.612872 179.87573 -719862.81 46504.604 -484760.92 27 299.01537 300.23746 -87.870172 138.033 -719808.13 46478.77 -484779.87 28 298.9212 301.08629 50.402163 223.60158 -719711.63 46373.587 -484764.11 29 298.85837 301.55825 36.293855 200.55192 -719664.11 46301.613 -484777.24 30 298.84142 300.88642 52.707337 214.95177 -719612.13 46328.711 -484766.91 31 298.89123 299.39061 46.559126 258.6777 -719582.78 46433.663 -484739.18 32 299.03235 298.37922 -85.060692 243.10787 -719628.93 46507.273 -484729.06 33 299.24633 298.97953 -61.90227 216.48546 -719733.26 46446.062 -484734.44 34 299.48353 300.11223 141.49636 317.69406 -719835.85 46355.483 -484705.52 35 299.69648 300.219 69.394805 266.54292 -719986.38 46369.378 -484725.08 36 299.85277 299.45504 213.98602 349.11456 -720040.49 46447.801 -484689.98 37 299.93246 298.55619 122.74516 254.5704 -720107.69 46528.809 -484714.21 38 299.91055 298.44694 72.647766 276.7228 -720069.7 46527.939 -484698.82 39 299.81644 299.49982 81.152479 269.36447 -720009.47 46410.521 -484710.32 40 299.70323 300.62508 43.986991 317.18051 -719924.02 46304.928 -484688.4 41 299.63306 301.19128 5.637167 273.16125 -719901.17 46263.693 -484693.34 42 299.62816 301.13794 53.497164 227.89794 -719909.85 46271.686 -484700.98 43 299.69166 300.5465 77.232997 206.01819 -719939.03 46323.776 -484697.62 44 299.83627 300.39681 139.57195 265.78295 -719983.77 46331.417 -484675.38 45 300.03143 300.6355 75.699601 232.83974 -720104.64 46317.113 -484690.67 46 300.22452 300.5948 79.690642 305.69436 -720194.93 46338.114 -484665.09 47 300.40188 300.66478 87.630772 340.96321 -720278.39 46333.011 -484657.81 48 300.52951 300.86848 -26.479131 283.22036 -720362.18 46314.801 -484677.68 49 300.55404 301.23554 -42.565564 272.07763 -720369.5 46279.847 -484674.29 50 300.45314 301.60086 -53.523442 263.96439 -720305.72 46230.138 -484679.04 51 300.24562 301.26166 -30.784308 249.33838 -720175.59 46239.751 -484674.69 52 299.96809 300.4465 -32.355542 214.9156 -720009.36 46281.987 -484677.65 53 299.67137 299.36379 72.741406 299.02871 -719803.74 46360.79 -484639.9 54 299.42883 298.45737 76.75684 284.9183 -719689.63 46462.282 -484625.97 55 299.28121 298.60605 -31.756104 206.90639 -719680.23 46489.952 -484645.9 56 299.23779 299.30592 -116.49502 153.79724 -719722.17 46477.46 -484665.61 57 299.28827 300.02776 -104.01387 232.48898 -719752.46 46446.049 -484638.69 58 299.41766 300.53635 -49.741102 269.68293 -719810.49 46394.959 -484636.18 59 299.59812 300.27108 -87.954976 274.49565 -719874.06 46399.619 -484628.61 60 299.77995 299.99783 -27.241253 229.16571 -719951.84 46399.149 -484638.01 61 299.91053 300.04589 43.049178 283.23022 -719976.07 46370.99 -484620.09 62 299.98462 299.779 171.64562 290.35132 -719994.38 46385.355 -484611.36 63 300.01761 299.67293 196.08337 290.74 -719998.48 46383.656 -484608.96 64 300.0328 300.00478 153.8975 285.74714 -720013.12 46358.223 -484611.96 65 300.05187 300.60142 198.25435 335.79992 -720040.78 46340.39 -484596 66 300.10408 301.18908 157.92239 323.9059 -720119.16 46326.5 -484605.5 67 300.16335 300.732 90.442056 186.80191 -720234.69 46406.288 -484652.5 68 300.17846 299.44258 166.78729 262.04487 -720219.38 46539.388 -484613.38 69 300.14601 298.52616 185.47335 334.97137 -720153.92 46600.072 -484583.02 70 300.08747 298.24057 273.73671 378.44968 -720070.68 46593.705 -484560.1 71 300.01893 298.69166 133.53643 322.38107 -720020.33 46519.563 -484580.16 72 299.94881 299.00755 132.00423 332.92783 -719963.77 46478.774 -484572.21 73 299.90773 298.77502 83.60899 296.62456 -719961.23 46524.385 -484562.81 74 299.90628 299.29854 62.897613 296.74751 -719979.34 46506.606 -484556.34 75 299.93355 300.16889 48.221454 248.73487 -720041.97 46464.36 -484570.58 76 299.94449 300.56831 9.2646264 241.87247 -720078.21 46464.185 -484565.35 77 299.9386 300.86615 77.391639 313.08679 -720060.78 46446.407 -484543.83 78 299.93726 300.5192 -58.345975 197.9101 -720095.41 46484.341 -484571.77 79 299.91695 299.92043 66.286987 241.95285 -720047.68 46535.717 -484536 80 299.89542 300.08008 69.378773 204.68577 -720023.47 46493.232 -484550.91 81 299.90397 300.30222 157.02095 252.44952 -719988.35 46458.512 -484526.17 82 299.9504 300.64438 136.14983 229.22172 -720004.42 46415.193 -484532.12 83 300.01576 300.9228 72.259693 231.71213 -720022.13 46367.36 -484540.55 84 300.07904 300.32742 187.52155 300.41585 -720012.3 46411.158 -484506.79 85 300.11582 299.92372 59.702595 297.78216 -720010.53 46426.606 -484505.89 86 300.09494 299.77035 111.67378 373.07005 -719960.08 46421.579 -484485.03 87 300.01517 299.20538 104.07221 309.61132 -719933.55 46484.005 -484486.18 88 299.88939 299.31256 96.304332 289.99198 -719873.1 46473.814 -484489.71 89 299.75304 299.53564 101.20644 240.72243 -719814.31 46449.596 -484505.11 90 299.64174 299.33995 250.0837 289.32786 -719723.66 46463.736 -484473.74 91 299.58482 299.39588 256.58496 351.86513 -719653.75 46427.526 -484464.02 92 299.60451 298.82536 243.77974 469.28672 -719601.58 46467.06 -484412.13 93 299.70447 298.63593 329.03532 469.55104 -719645.72 46489.672 -484400.42 94 299.8556 299.90094 208.09897 365.18522 -719772.01 46380.233 -484446.87 95 300.01721 300.89821 99.384381 198.5149 -719941.35 46329.841 -484493.77 96 300.14761 301.38665 181.01288 266.17082 -720002.96 46317.697 -484462.07 97 300.21699 301.13045 54.370521 239.14237 -720059.82 46356.966 -484468.19 98 300.21146 299.80822 52.596945 234.57515 -720074.28 46514.314 -484443.39 99 300.14999 299.33805 127.47712 273.53471 -720035.29 46566.888 -484424.56 100 300.03927 299.36463 219.19041 277.67183 -719973.18 46562.148 -484422.03 101 299.89731 299.29546 185.50313 257.26687 -719900.43 46582.645 -484406.72 102 299.76669 300.38621 116.0264 206.98421 -719851.57 46474.393 -484436.03 103 299.68903 300.96942 36.117729 174.95177 -719831.16 46427.628 -484450.41 104 299.69797 300.63489 -5.7371543 138.79868 -719849.31 46477.856 -484443.78 105 299.80385 300.80784 14.807598 138.42596 -719908.06 46448.836 -484462.03 106 299.98948 300.00006 150.24791 242.84585 -719962.37 46524.569 -484416.72 107 300.21466 299.0258 153.11517 297.37427 -720046.57 46616.91 -484381.25 108 300.43112 299.3227 77.238552 266.20889 -720166.21 46574.364 -484407.73 109 300.58722 299.04842 -6.2631939 200.31123 -720279.53 46625.507 -484413.99 110 300.6555 298.92497 6.307927 265.90102 -720299.76 46660.851 -484376.35 111 300.64044 299.64561 -126.10173 191.8964 -720314.21 46586.775 -484408.63 112 300.54901 299.79129 -97.590385 200.8934 -720253.7 46585.594 -484382.55 113 300.41386 300.59591 -39.298323 181.63038 -720186.47 46508.847 -484390.09 114 300.28327 301.50449 -86.993317 138.36182 -720122.6 46400.314 -484419.93 115 300.19853 300.66876 -90.515673 137.67895 -720052.1 46469.148 -484397.15 116 300.19363 300.18217 17.319867 214.05557 -720001.11 46490.141 -484371.22 117 300.28913 300.34106 207.68929 275.27602 -720019.18 46459.892 -484355.29 118 300.47082 300.15071 137.49344 255.23378 -720112.35 46488.295 -484344.93 119 300.69185 300.57107 159.34085 288.88274 -720193.79 46429.361 -484338.66 120 300.89698 300.5019 27.035356 196.64063 -720301.21 46408.675 -484366.56 121 301.02984 299.92278 -64.68046 135.48431 -720366.79 46454.427 -484369.44 122 301.05293 300.35109 59.385892 245.80084 -720338.66 46407.179 -484341.64 123 300.96957 300.38859 47.995952 268.5492 -720304.22 46423.922 -484328.1 124 300.80961 299.78714 20.727815 291.62174 -720214.87 46496.552 -484299.18 125 300.60056 299.32853 53.703876 341.85742 -720071.35 46518.651 -484282.79 126 300.39121 298.35033 -88.246888 254.15862 -719982.59 46607.545 -484294.46 127 300.23039 298.2879 -49.530897 340.64269 -719865.41 46617.967 -484255.22 128 300.16602 299.50293 126.88286 398.78894 -719809.67 46496.502 -484247.42 129 300.21174 300.14355 33.813484 293.19111 -719859.07 46447.741 -484265.48 130 300.34763 300.64159 -37.775244 245.08777 -719939.36 46400.967 -484279.64 131 300.52934 300.3572 18.313686 286.14909 -720018.83 46430.328 -484263.06 132 300.69901 298.8911 -60.902336 247.20158 -720142.89 46609.931 -484250.03 133 300.81066 298.6758 46.422189 265.57159 -720237.91 46670.279 -484247.67 134 300.83127 299.20152 -6.5809771 252.07952 -720302.94 46668.538 -484258.25 135 300.75399 299.41766 56.627527 256.03328 -720294.88 46699.923 -484237.5 136 300.60553 300.22132 -24.612804 169.73043 -720242.44 46620.166 -484269.92 137 300.4024 300.23306 33.6913 258.44375 -720075.71 46596.601 -484229.67 138 300.18306 299.79822 22.647909 256.37692 -719935.97 46625.622 -484209.65 139 300.0015 300.84998 -40.776705 225.01924 -719842.82 46507.637 -484233.77 140 299.88766 301.55105 -66.19594 208.19496 -719794.23 46455.083 -484234.37 141 299.84641 301.46247 -53.296137 191.83831 -719772.88 46473.541 -484223.28 142 299.88819 301.08474 -100.64565 142.74084 -719796.58 46481.879 -484250.54 143 300.00176 299.50068 7.3563707 171.43987 -719821.19 46619.773 -484219.68 144 300.14822 298.80492 133.72857 290.62831 -719847.07 46677.858 -484174.78 145 300.29416 299.73035 53.171158 301.25843 -719928.31 46583 -484195.3 146 300.4132 300.22891 71.039425 298.5252 -719994.97 46556.857 -484183.81 147 300.47762 300.73474 -50.320606 260.1064 -720043.93 46515.898 -484196.13 148 300.47739 300.66041 19.564761 310.20222 -720024.57 46513.788 -484184.54 149 300.41811 299.36063 46.780685 341.66209 -719964.06 46624.346 -484158.37 150 300.32481 298.87495 106.23935 375.40175 -719874.89 46621.496 -484163.04 151 300.24606 298.58819 44.314241 360.84325 -719800.07 46606.529 -484167.87 152 300.19889 298.55573 -4.9294419 384.47521 -719723.63 46587.81 -484135.76 153 300.20808 300.1483 85.865824 387.18025 -719696.57 46403.014 -484149.12 154 300.29099 301.31109 103.34539 371.92116 -719725.39 46290.651 -484146.5 155 300.4298 301.80826 13.132304 349.64281 -719803.53 46257.462 -484141.82 156 300.5827 301.92695 -119.70729 315.80906 -719902.16 46245.88 -484164.55 157 300.71109 300.14522 107.28367 445.04757 -719936.05 46443.41 -484094.65 158 300.79957 298.66039 40.441942 365.40743 -720025.19 46611.322 -484101.33 159 300.83047 298.99881 39.20961 336.65007 -720060.43 46590.561 -484111.88 160 300.7977 299.81952 20.184392 303.61806 -720060.67 46540.895 -484106.7 161 300.74249 301.38021 -28.984653 258.61156 -720047.8 46400.601 -484123.3 162 300.71861 302.24611 -59.899217 231.33291 -720032.02 46309.131 -484134.81 163 300.74632 301.07407 -94.201989 171.42282 -720047.7 46423.874 -484125.91 164 300.80854 299.7921 -87.677159 133.89808 -720091.28 46539.285 -484134.23 165 300.88363 298.81735 8.8704077 167.06662 -720131.98 46636.418 -484126.55 166 300.95135 298.068 -10.965721 152.86167 -720188.76 46734.924 -484117.39 167 300.9832 298.63978 10.399615 192.26441 -720203.58 46692.127 -484107.99 168 300.95883 299.86701 -1.3267537 264.04856 -720146.45 46564.713 -484082.25 169 300.86715 300.82489 -54.588904 262.98982 -720060.36 46443.902 -484078.97 170 300.72619 301.30444 -3.7161415 269.35008 -719941.92 46353.328 -484080.68 171 300.56679 300.69386 186.85491 361.02379 -719788.47 46374.372 -484040.43 172 300.42443 299.59413 124.85813 281.1123 -719704.69 46446.629 -484053.28 173 300.32046 299.22635 216.81224 331.87831 -719602 46447.461 -484034.55 174 300.28134 299.30435 225.95959 339.29541 -719572.35 46432.925 -484031.9 175 300.29822 299.34938 147.43185 282.05168 -719608.1 46446.759 -484041.38 176 300.33943 299.24233 136.93499 323.26131 -719626.17 46470.475 -484024.62 177 300.3878 298.42006 38.31506 277.52962 -719678.44 46567.784 -484028.05 178 300.41001 297.76686 60.210127 261.54284 -719700.79 46648.577 -484015.92 179 300.40793 298.46717 6.8397417 221.38107 -719717.14 46583.228 -484036.36 180 300.39149 299.5106 -13.206896 254.71954 -719686.51 46483.411 -484022.03 181 300.37331 300.21484 4.4302661 283.96587 -719645.41 46407.865 -484002.51 182 300.37541 300.39651 73.490112 196.01037 -719646.51 46360.913 -484032.76 183 300.40481 299.4446 95.816635 208.59783 -719626 46432.99 -484011.25 184 300.47389 298.6024 48.590035 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101.54488 -720543.67 46481.856 -484780.39 844 300.69482 298.50128 -40.708142 176.01612 -720481.76 46475.62 -484761.03 845 300.56154 298.75661 -66.739224 199.61319 -720418.83 46451.53 -484766.55 846 300.39167 298.97623 -99.395069 189.65374 -720337.08 46425.856 -484777.76 847 300.20537 299.44563 -100.21737 205.00339 -720232.7 46366.487 -484785.44 848 300.00974 299.77121 -114.78011 204.53755 -720129.4 46322.333 -484795.31 849 299.8369 299.81906 62.533818 313.0689 -719997.93 46304.569 -484766.7 850 299.75616 299.79874 -27.878096 254.47339 -719966.79 46287.246 -484793.61 851 299.78026 299.27388 -62.727113 262.59946 -719969.77 46326.622 -484791.07 852 299.90545 298.51691 -39.463557 269.05835 -720034.79 46398.85 -484789.71 853 300.09338 298.24033 -123.92865 206.02292 -720167.96 46429.949 -484818.82 854 300.27052 298.44444 -121.24733 145.64042 -720300.52 46422.501 -484849.79 855 300.38207 299.07405 4.8834446 262.88672 -720330.14 46368.58 -484824.49 856 300.40456 299.47523 75.238407 330.38099 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46398.632 -484954.69 870 299.63049 298.81443 -124.60877 146.78238 -720049.72 46354.371 -484960.79 871 299.42984 299.45076 -223.41108 52.43754 -719984.24 46284.503 -485011.34 872 299.30202 299.12594 -4.0600552 210.1672 -719887.96 46334.827 -484959.14 873 299.28354 298.68497 40.762748 240.3503 -719910.19 46402.711 -484960.74 874 299.36415 298.4033 24.253867 184.84209 -720024.85 46470.598 -484990.67 875 299.49397 298.36425 55.369164 178.64792 -720158.01 46538.273 -484995.24 876 299.63133 299.18688 88.611654 206.62917 -720277.51 46506.074 -485003.93 877 299.75155 299.8251 33.461933 161.89094 -720378.73 46462.527 -485032.25 878 299.85213 299.53694 81.677177 229.25042 -720400.09 46477.73 -485012.88 879 299.95373 298.81011 -40.289975 152.48353 -720450.4 46507.023 -485045.64 880 300.05865 297.66745 -60.289261 134.59004 -720481.76 46573.907 -485058.64 881 300.16166 296.57638 -120.59903 84.350499 -720534.37 46654.645 -485074.18 882 300.25025 296.77617 -91.325901 123.6972 -720583.96 46644.585 -485071.11 883 300.3246 298.38781 -46.009117 101.50786 -720673.63 46528.301 -485097.97 884 300.36728 300.17284 -85.554426 68.043936 -720745.49 46389.006 -485129.25 885 300.35549 300.74689 -187.54982 -14.512203 -720778.34 46334.882 -485172.5 886 300.27177 299.93139 -27.480915 49.910566 -720696.16 46385.383 -485154.07 887 300.11698 299.01969 -4.5931719 80.690595 -720579.76 46432.836 -485148.9 888 299.90428 299.07536 -14.862376 47.84281 -720459.98 46388.122 -485176.92 889 299.6635 299.56614 -0.036457297 17.705727 -720329.24 46300.822 -485212.22 890 299.44609 299.30208 163.85916 105.44806 -720161.84 46285.046 -485194 891 299.28755 298.29844 70.473143 112.40253 -720070.27 46354.313 -485202.04 892 299.20494 297.83733 109.67077 223.20179 -720003.78 46395.679 -485175.43 893 299.20517 298.71383 86.306482 285.58256 -720017.74 46331.96 -485176.59 894 299.23116 300.01463 31.100989 228.11773 -720091.89 46235.693 -485219.66 895 299.2162 300.15612 190.52001 269.43553 -720102.16 46239.593 -485221.22 896 299.15009 299.0779 237.8895 302.7035 -720070.24 46344.913 -485212.6 897 299.05915 298.35414 142.21866 239.97511 -720052.35 46413.153 -485236.4 898 298.96594 298.84994 19.50004 192.76058 -720036.37 46372.898 -485264.2 899 298.89884 299.8069 -75.749538 116.04139 -720039.86 46284.965 -485304.86 900 298.87806 300.02237 -66.113361 120.35356 -720025.48 46247.139 -485319.81 901 298.93194 299.00303 -124.44687 106.19007 -720038.93 46312.789 -485330.13 902 299.04918 297.81162 48.341798 182.49789 -720054.45 46394.764 -485308.99 903 299.19165 297.54037 97.441951 203.22847 -720115.15 46397.533 -485318.95 904 299.32571 297.88861 -88.378929 147.11535 -720210.18 46358.561 -485353.88 905 299.41031 298.28926 -35.297434 190.51172 -720255.79 46327.454 -485352.7 906 299.43348 298.28643 -106.37229 124.21481 -720299.12 46326.284 -485385.44 907 299.40005 297.72467 21.244637 211.90212 -720238.19 46359.346 -485358.17 908 299.34785 297.08159 -73.50711 170.96021 -720213.52 46399.222 -485376.44 909 299.32114 296.69912 -174.33962 120.23213 -720233.99 46437.514 -485406.26 910 299.35213 296.61501 -158.35918 116.04499 -720276.13 46460.532 -485417.42 911 299.44021 296.92679 -224.85473 50.683797 -720363.41 46437.044 -485456.13 912 299.53554 297.3489 -266.22502 40.519778 -720439.02 46404.313 -485478.63 913 299.5929 297.65097 -225.28719 96.397821 -720473.13 46387.847 -485473.85 914 299.57807 297.48986 -233.99069 117.03572 -720487.86 46420.773 -485476.27 915 299.4681 296.92598 -190.38366 187.50484 -720437.77 46506.973 -485446.54 916 299.26749 297.15087 -173.82055 157.25174 -720382.05 46511.085 -485468.01 917 299.0071 297.69438 -119.15501 222.35489 -720249.14 46464.458 -485466.01 918 298.76504 297.24695 -193.61397 152.94103 -720149.82 46499.843 -485493.38 919 298.61288 296.58483 -188.21926 115.90805 -720075.84 46545.595 -485507.95 920 298.5812 296.14939 -327.27558 -40.823886 -720125.99 46594.448 -485565.52 921 298.64957 296.29123 -358.71687 -76.958636 -720215.92 46619.749 -485581.91 922 298.79229 297.39522 -382.67888 -70.073807 -720341.07 46550.987 -485605.68 923 298.97276 297.91592 -359.52176 -25.733406 -720459.08 46538.133 -485600.5 924 299.12165 297.71202 -230.35535 25.168947 -720532.04 46578.831 -485575.07 925 299.18503 297.76436 -268.14208 -16.068769 -720582.24 46564.766 -485602.46 926 299.16418 297.46229 -142.03174 67.637993 -720539.46 46586.014 -485576.19 927 299.11167 297.12362 -156.93917 28.463477 -720524.22 46610.057 -485593.04 928 299.06205 296.96055 -248.04856 15.291551 -720514.28 46624.204 -485608.78 929 299.03699 296.72216 -249.77321 22.126046 -720516.96 46666.056 -485602.83 930 299.05321 297.45482 -249.89728 34.074201 -720533.4 46594.148 -485617.81 931 299.10969 298.43233 -25.402729 130.38987 -720526.05 46481.536 -485609.2 932 299.19472 298.54298 24.24252 147.99245 -720553.07 46453.844 -485609.69 933 299.27023 298.31242 -31.939628 140.03073 -720581.08 46442.39 -485630.67 934 299.31224 297.56728 -75.935361 187.17725 -720571.06 46487.854 -485621.59 935 299.30496 297.11363 -66.07722 206.64666 -720543.02 46512.455 -485612.18 936 299.24456 297.76347 -19.897783 236.18823 -720481.2 46415.738 -485619.82 937 299.16831 298.17096 -13.841218 155.00046 -720446.15 46361.156 -485642.47 938 299.09093 298.49831 -54.001331 140.26343 -720409.7 46334.148 -485643.82 939 299.04319 298.94677 -136.00872 134.71364 -720409.03 46300.104 -485660.58 940 299.07213 298.41675 -144.8306 102.11279 -720447.98 46367.983 -485663.19 941 299.17326 297.62133 -227.76528 55.155898 -720508.98 46431.159 -485681.07 942 299.30641 296.88969 -248.72543 24.399631 -720564.05 46464.675 -485699.34 943 299.44486 296.46551 -170.82528 5.1225835 -720617.68 46481.237 -485702.72 944 299.54641 297.63751 -59.077916 84.054497 -720635.74 46343.721 -485704 945 299.60338 299.00744 24.812448 128.38086 -720654.24 46202.44 -485714.66 946 299.64422 299.0218 -10.294931 79.688944 -720696.99 46208.191 -485729.43 947 299.6622 298.3974 135.02677 156.91585 -720677.43 46255.782 -485708.15 948 299.67514 297.34178 233.48774 200.08151 -720668.04 46344.653 -485696.06 949 299.72241 297.07017 206.42448 195.25987 -720691.36 46362.576 -485702.2 950 299.79261 298.13036 158.60778 198.49718 -720735.01 46251.302 -485728.55 951 299.85428 298.49022 114.06811 188.5736 -720791.89 46239.583 -485734.28 952 299.87532 298.13066 77.894524 257.43634 -720811.49 46307.059 -485707.56 953 299.83468 297.81993 77.900753 256.38751 -720818.43 46360.754 -485709.04 954 299.73363 297.38728 23.173631 221.92991 -720800.1 46427.298 -485713.16 955 299.57177 297.26264 -68.234369 141.52284 -720756.52 46442.657 -485747.08 956 299.3772 296.61029 -55.236983 134.05269 -720659.49 46491.193 -485758.06 957 299.19265 295.25909 -3.3758699 144.8229 -720546.85 46608.247 -485740.01 958 299.05851 295.13808 -46.736067 170.30814 -720461.32 46605.675 -485736.42 959 299.00327 296.3445 13.482387 176.93982 -720439.43 46494.586 -485746.24 960 299.02509 297.79794 -82.783458 136.14852 -720487.27 46378.028 -485772.26 961 299.09447 298.58243 -96.046924 168.34429 -720543.67 46324.467 -485778.02 962 299.17231 297.66758 -123.17056 183.60808 -720610.16 46435.824 -485774.19 963 299.23841 296.1987 10.064349 275.34256 -720625.86 46586.095 -485736.31 964 299.28989 295.75699 -35.010202 159.77722 -720697.63 46629.933 -485776.66 965 299.30605 296.11396 -76.328948 144.61034 -720730.09 46619.036 -485779.88 966 299.29252 296.92289 -49.928974 119.43681 -720751.73 46557.537 -485799.16 967 299.28752 297.21761 -16.205001 201.97024 -720715.35 46512.139 -485784.26 968 299.33738 296.42171 3.1073754 221.98492 -720700.6 46552.318 -485773.43 969 299.44983 295.94575 53.56161 206.48891 -720723.78 46554.385 -485780.18 970 299.60125 296.20889 -52.22612 225.88274 -720777.24 46507.299 -485781.5 971 299.75908 296.75446 -83.511645 215.08468 -720865.27 46465.998 -485782.2 972 299.89919 298.13819 -52.1934 196.56229 -720959.04 46343.894 -485805.1 973 299.99853 299.29 23.65106 210.49555 -721012.67 46237.005 -485814.33 974 300.03645 298.75219 73.952807 168.28417 -721038.81 46281.468 -485824.17 975 300.01992 297.3359 56.426014 188.01919 -720983.78 46372.64 -485811.19 976 299.98084 296.00022 -41.094119 153.88725 -720924.79 46442.289 -485819.94 977 299.93685 295.90662 -22.22097 115.16859 -720878.16 46412.562 -485834.01 978 299.8993 297.51556 15.46874 160.38109 -720838.22 46236.74 -485846.12 979 299.87471 298.76561 13.548192 167.20597 -720823.49 46117.452 -485852.99 980 299.85436 298.86079 -16.791802 169.17432 -720805.07 46114.161 -485840.2 981 299.80158 298.59001 -124.21776 169.70577 -720771.85 46134.774 -485835.16 982 299.70331 297.81261 -147.62507 158.13968 -720735.55 46217.43 -485835.73 983 299.56994 297.08129 -89.117966 198.07744 -720671.67 46302.118 -485819.8 984 299.42693 296.84953 138.78033 284.0956 -720589.06 46324.938 -485806.33 985 299.31798 296.21346 105.30518 231.34759 -720557.28 46390.848 -485820.26 986 299.2506 295.72015 23.04631 200.5285 -720522.84 46426.987 -485828.11 987 299.20406 295.88252 -66.851501 246.75229 -720451.39 46364.817 -485826.58 988 299.17742 295.96797 30.676502 306.70745 -720379.6 46314.071 -485810.89 989 299.1465 296.60733 66.740317 252.73849 -720358.81 46222.326 -485843.62 990 299.09033 297.3896 36.272438 231.36012 -720330.16 46129.672 -485862.91 991 299.01158 297.24363 53.33552 197.05803 -720289.43 46144.247 -485859.64 992 298.921 296.94912 -7.0266556 198.94467 -720227.43 46160.653 -485857.87 993 298.85394 296.48477 -65.326907 200.57999 -720185.71 46190.097 -485860.07 994 298.8317 295.85162 -9.7673847 234.70261 -720165.04 46259.514 -485837.25 995 298.87556 296.65345 -23.954894 177.34207 -720209.33 46184.865 -485864.8 996 298.9797 298.28594 -100.60908 120.40686 -720270.56 46015.629 -485897.19 997 299.11246 298.86039 -101.56847 89.415101 -720318.95 45938.025 -485905.77 998 299.26442 298.21046 -18.271288 164.76183 -720335.86 45958.972 -485882.42 999 299.42951 296.89501 53.922464 255.78311 -720367.37 46059.072 -485844.18 1000 299.59736 296.41609 54.273109 236.45073 -720463.27 46105.483 -485852.49 Loop time of 343.696 on 80 procs for 1000 steps with 302599 atoms Performance: 0.503 ns/day, 47.736 hours/ns, 2.910 timesteps/s 461.6% CPU use with 16 MPI tasks x 5 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.152 | 68.505 | 81.979 | 195.7 | 19.93 Bond | 0.023466 | 0.32736 | 0.65312 | 52.6 | 0.10 Kspace | 14.443 | 27.867 | 65.085 | 306.2 | 8.11 Neigh | 206.81 | 207.06 | 207.41 | 1.2 | 60.24 Comm | 19.064 | 19.811 | 20.513 | 11.0 | 5.76 Output | 0.46393 | 0.4724 | 0.5285 | 2.2 | 0.14 Modify | 18.169 | 19.366 | 20.365 | 14.8 | 5.63 Other | | 0.2883 | | | 0.08 Nlocal: 18912.4 ave 22719 max 7343 min Histogram: 2 0 0 0 2 0 0 0 4 8 Nghost: 479142 ave 519253 max 442769 min Histogram: 4 0 0 4 0 2 2 0 2 2 Neighs: 1.06099e+07 ave 1.31432e+07 max 3.76665e+06 min Histogram: 2 0 0 0 2 0 0 3 2 7 Total # of neighbors = 169757686 Ave neighs/atom = 560.999 Ave special neighs/atom = 3.37617 Neighbor list builds = 130 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:05:50