#------------------------------------------------------------------------------- # 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 27000 27000 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 27000 27000 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 27000 27000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.6 0 2.6 fix ad4 subset_Layer1 ave/time 1 27000 27000 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 27000 27000 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 27000 27000 c_myADF6[*] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 27000 27000 c_myADF7[*] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 27000 27000 c_myADF8[*] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 27000 27000 c_myADF9[*] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 27000 27000 c_myADF10[*] file tmp10.adf mode vector timestep 1 run 27000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25549962 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035283362 estimated relative force accuracy = 1.062548e-05 using double precision KISS FFT 3d grid and FFT values/proc = 18722 7200 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 = 6 6 15 11 neighbor lists, perpetual/occasional/extra = 1 10 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 (8) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (9) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (10) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (11) 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) = 18.15 | 20.4 | 21.35 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 4000000 4000000 19633.638 140505.98 1.42352 219.55442 45.63275 76.46349 0 0 34482.164 -51089.522 -315.99625 -291932.23 -308417.49 6803.6624 4000100 4000100 -307.69384 140505.98 1.42352 274.7289 3751.4241 1663.2026 0 0 36039.88 -59312.064 -315.99625 -292010.44 -309868 8513.4367 4000200 4000200 -1307.4375 140505.98 1.42352 283.17294 4066.9393 2168.1998 0 0 36293.631 -60186.62 -315.99625 -291991.89 -309649.74 8775.1051 4000300 4000300 -1199.8169 140505.98 1.42352 294.55803 4057.5488 1829.369 0 0 36190.192 -59632.536 -315.99625 -291980.05 -309535.47 9127.9119 4000400 4000400 -1215.1415 140505.98 1.42352 296.11045 4184.9101 2080.0275 0 0 36230.625 -59713.86 -315.99625 -291988.74 -309207.04 9176.019 4000500 4000500 -975.01943 140505.98 1.42352 297.78929 4205.449 1930.5299 0 0 36470.959 -59668.184 -315.99625 -291956.28 -309017.53 9228.0439 4000600 4000600 -1012.4656 140505.98 1.42352 304.15885 4127.345 1963.8675 0 0 36242.494 -59469.955 -315.99625 -291966.64 -309102.89 9425.4269 4000700 4000700 -910.49984 140505.98 1.42352 299.84436 4261.7715 1996.8433 0 0 36289.26 -59624.863 -315.99625 -291977.82 -309054.81 9291.7275 4000800 4000800 -889.40119 140505.98 1.42352 299.48972 4196.0786 1924.2711 0 0 36474.258 -59864.716 -315.99625 -291977.93 -309248.04 9280.7374 4000900 4000900 -1019.5119 140505.98 1.42352 295.21492 4228.3161 1960.2527 0 0 36452.15 -59882.963 -315.99625 -291975.34 -309217.58 9148.2679 4001000 4001000 -647.19313 140505.98 1.42352 296.44215 4217.4908 1954.1237 0 0 36491.087 -59859.015 -315.99625 -291978.43 -309174.74 9186.298 4001100 4001100 -938.53328 140505.98 1.42352 301.77359 4269.1136 1944.6015 0 0 36286.458 -59779.211 -315.99625 -291970.85 -309249.89 9351.5113 4001200 4001200 -1619.2791 140505.98 1.42352 298.80009 4419.7756 2086.8179 0 0 36395.321 -60072.842 -315.99625 -291994.77 -309165.7 9259.3669 4001300 4001300 -1489.1229 140505.98 1.42352 300.25296 4331.9504 2016.9505 0 0 36057.326 -59667.133 -315.99625 -291978.12 -309239.03 9304.3894 4001400 4001400 -938.64244 140505.98 1.42352 298.02978 4219.821 2016.3149 0 0 36195.734 -59713.038 -315.99625 -291967.59 -309248.75 9235.4963 4001500 4001500 -1221.1292 140505.98 1.42352 295.57969 4369.1187 2032.492 0 0 36331.166 -59969.175 -315.99625 -291970.83 -309207.23 9159.5716 4001600 4001600 -1263.7461 140505.98 1.42352 301.89679 4393.2544 2100.0191 0 0 36487.728 -60296.031 -315.99625 -291976.61 -309291.64 9355.329 4001700 4001700 -1087.8782 140505.98 1.42352 302.15235 4473.7445 2057.6023 0 0 36390.839 -60153.941 -315.99625 -291979.3 -309211.06 9363.2485 4001800 4001800 -1586.7217 140505.98 1.42352 303.26666 4531.4858 1929.643 0 0 36372.57 -60111.664 -315.99625 -291984.06 -309262.02 9397.7794 4001900 4001900 -1215.284 140505.98 1.42352 298.31734 4507.0268 2046.1498 0 0 36413.94 -60179.362 -315.99625 -291979.79 -309192.03 9244.4072 4002000 4002000 -1462.1455 140505.98 1.42352 298.54123 4546.6496 1996.1687 0 0 36542.134 -60417.805 -315.99625 -291992.61 -309325.46 9251.3452 4002100 4002100 -670.22466 140505.98 1.42352 295.97349 4462.9072 1986.1438 0 0 36484.179 -60289.502 -315.99625 -291988.04 -309344.31 9171.7749 4002200 4002200 -1284.2496 140505.98 1.42352 292.418 4547.0644 2038.3355 0 0 36335.391 -60210.954 -315.99625 -291970.28 -309260.44 9061.5957 4002300 4002300 -1313.4353 140505.98 1.42352 301.24145 4526.0633 2108.7386 0 0 36394.815 -60406.129 -315.99625 -291979.01 -309355.52 9335.0211 4002400 4002400 -1065.9688 140505.98 1.42352 297.37283 4588.1279 2118.5211 0 0 36615.95 -60497.484 -315.99625 -291974.81 -309149.7 9215.1384 4002500 4002500 -1491.2583 140505.98 1.42352 298.27566 4532.781 2083.5094 0 0 36366.393 -60156.381 -315.99625 -291980.35 -309154.04 9243.1156 4002600 4002600 -1096.8867 140505.98 1.42352 301.4251 4655.2491 2036.2473 0 0 36579.944 -60575.94 -315.99625 -291977.68 -309282.18 9340.7121 4002700 4002700 -1455.7983 140505.98 1.42352 298.98468 4592.8837 1926.6754 0 0 36524.506 -60469.841 -315.99625 -291973.52 -309399.29 9265.0872 4002800 4002800 -902.24022 140505.98 1.42352 298.39947 4479.1361 2054.1309 0 0 36601.318 -60590.619 -315.99625 -291976.52 -309432.56 9246.9523 4002900 4002900 -1212.5517 140505.98 1.42352 297.14202 4670.2554 2048.1067 0 0 36585.937 -60689.554 -315.99625 -291972.29 -309357.55 9207.9857 4003000 4003000 -358.34384 140505.98 1.42352 301.01509 4607.3385 2036.7128 0 0 36720.893 -60682.756 -315.99625 -291976.48 -309294.29 9328.0065 4003100 4003100 -1345.0653 140505.98 1.42352 299.29216 4668.3875 2181.7445 0 0 36441.054 -60548.022 -315.99625 -291970.49 -309227.33 9274.6156 4003200 4003200 -618.039 140505.98 1.42352 300.48044 4600.4144 2061.6171 0 0 36669.155 -60678.065 -315.99625 -291980.93 -309327.81 9311.4385 4003300 4003300 -966.49741 140505.98 1.42352 297.74313 4589.1045 2102.2224 0 0 36563.635 -60614.643 -315.99625 -291972.5 -309332.18 9226.6133 4003400 4003400 -1646.9987 140505.98 1.42352 300.02565 4718.4581 2011.932 0 0 36320.003 -60550.877 -315.99625 -291961.24 -309461.73 9297.3453 4003500 4003500 -1263.0506 140505.98 1.42352 297.65043 4722.2479 2031.4896 0 0 36548.517 -60706.829 -315.99625 -291980.34 -309384.92 9223.7407 4003600 4003600 -1825.0613 140505.98 1.42352 296.30845 4852.3282 2059.4238 0 0 36605.106 -60772.876 -315.99625 -291988.89 -309244.91 9182.1547 4003700 4003700 -541.68351 140505.98 1.42352 297.80506 4596.8308 2114.2513 0 0 36657.665 -60601.061 -315.99625 -291979.88 -309212.2 9228.5323 4003800 4003800 -1069.0488 140505.98 1.42352 301.14592 4747.6127 2029.8444 0 0 36577.798 -60687.011 -315.99625 -291967.32 -309299.07 9332.0607 4003900 4003900 -1069.7142 140505.98 1.42352 297.58791 4759.8567 2108.3296 0 0 36603.515 -60790.575 -315.99625 -291980.63 -309299.51 9221.8032 4004000 4004000 -927.79309 140505.98 1.42352 297.90131 4686.3887 2136.3963 0 0 36668.442 -60957.575 -315.99625 -291994.46 -309460.81 9231.515 4004100 4004100 -1288.9027 140505.98 1.42352 297.0003 4766.2152 2051.8689 0 0 36559.138 -60869.332 -315.99625 -291975.89 -309468 9203.5942 4004200 4004200 -1495.9118 140505.98 1.42352 294.60566 4879.7024 2017.6576 0 0 36579.215 -60862.114 -315.99625 -291979.44 -309364.98 9129.388 4004300 4004300 -1543.2567 140505.98 1.42352 298.91128 4823.2295 2116.4421 0 0 36617.793 -61007.391 -315.99625 -291976.46 -309426.39 9262.8126 4004400 4004400 -1218.8968 140505.98 1.42352 300.47107 4880.9615 2090.3256 0 0 36691.869 -61053.769 -315.99625 -291989 -309379.61 9311.148 4004500 4004500 -1321.2407 140505.98 1.42352 302.86068 4758.028 2069.1033 0 0 36505.431 -60699.118 -315.99625 -291965.94 -309332.5 9385.1986 4004600 4004600 -947.79703 140505.98 1.42352 305.67765 4833.9852 2177.344 0 0 36839.307 -61392.843 -315.99625 -291984.74 -309526.95 9472.4923 4004700 4004700 -1168.4917 140505.98 1.42352 299.15458 4881.4477 2068.4151 0 0 36770.089 -61225.646 -315.99625 -291979.03 -309484.73 9270.3521 4004800 4004800 -1189.2649 140505.98 1.42352 298.54641 4843.2522 1991.9916 0 0 36778.532 -61191.124 -315.99625 -291985.25 -309562.6 9251.5057 4004900 4004900 -1940.1132 140505.98 1.42352 299.73879 5001.3779 2090.2159 0 0 36730.464 -61420.546 -315.99625 -291984.08 -309582.57 9288.4558 4005000 4005000 -1268.0866 140505.98 1.42352 298.69098 4928.7103 2034.5065 0 0 36834.331 -61384.007 -315.99625 -291976.88 -309563.34 9255.9857 4005100 4005100 -969.5859 140505.98 1.42352 294.86679 4819.758 2035.1925 0 0 36756.424 -61115.484 -315.99625 -291980.69 -309484.8 9137.4798 4005200 4005200 -1199.1713 140505.98 1.42352 297.44815 4885.5269 2044.215 0 0 36617.202 -61056.582 -315.99625 -291986.13 -309495.77 9217.4725 4005300 4005300 -864.52063 140505.98 1.42352 299.37564 4899.8382 2105.1035 0 0 36790.048 -61236.28 -315.99625 -291978.13 -309419.42 9277.2023 4005400 4005400 -1245.3467 140505.98 1.42352 298.96661 4865.9069 2133.1064 0 0 36644.364 -61101.111 -315.99625 -291966.79 -309424.52 9264.5271 4005500 4005500 -1316.3274 140505.98 1.42352 298.45726 4920.1362 2132.8836 0 0 36923.818 -61531 -315.99625 -291976.09 -309530.26 9248.7432 4005600 4005600 -1236.8167 140505.98 1.42352 296.10914 4991.316 2034.3175 0 0 37069.421 -61735.555 -315.99625 -291987.79 -309628.29 9175.9783 4005700 4005700 -1589.0426 140505.98 1.42352 294.51609 4921.6036 2070.6744 0 0 36829.087 -61396.336 -315.99625 -291985.05 -309560.02 9126.6122 4005800 4005800 -1003.3824 140505.98 1.42352 297.94537 4969.8253 2012.2452 0 0 37004.773 -61546.224 -315.99625 -291978.35 -309537.73 9232.8804 4005900 4005900 -1260.8272 140505.98 1.42352 300.41924 5032.264 2060.4286 0 0 37044.145 -61686.124 -315.99625 -291981.08 -309530.37 9309.5419 4006000 4006000 -784.88345 140505.98 1.42352 299.05332 4989.2052 2031.3814 0 0 37055.392 -61613.893 -315.99625 -291987.88 -309525.8 9267.2142 4006100 4006100 -1525.0344 140505.98 1.42352 295.6107 4882.3567 2213.9961 0 0 36641.972 -61265.467 -315.99625 -291985.37 -309512.51 9160.5326 4006200 4006200 -1817.1955 140505.98 1.42352 300.40683 4953.8837 2029.7267 0 0 36497.971 -61202.56 -315.99625 -291985.35 -309706.33 9309.1575 4006300 4006300 -1160.1935 140505.98 1.42352 296.06284 4851.1109 2097.0312 0 0 36679.18 -61308.442 -315.99625 -291973.94 -309655.06 9174.5436 4006400 4006400 -1669.1619 140505.98 1.42352 295.07723 4934.7788 2149.6328 0 0 36643.763 -61351.721 -315.99625 -291999.37 -309622.91 9144.0011 4006500 4006500 -667.13468 140505.98 1.42352 298.16431 4961.9634 2031.7316 0 0 36931.647 -61478.144 -315.99625 -291984.82 -309537.62 9239.6651 4006600 4006600 -714.238 140505.98 1.42352 299.98872 4978.4047 2131.5579 0 0 37110.696 -61751.488 -315.99625 -291981.88 -309512.71 9296.2009 4006700 4006700 -910.72467 140505.98 1.42352 296.29836 4953.2154 2168.441 0 0 36920.411 -61460.109 -315.99625 -291998.82 -309416.87 9181.8422 4006800 4006800 -1701.1624 140505.98 1.42352 293.78656 5006.4894 2076.3009 0 0 36801.822 -61359.426 -315.99625 -291976.75 -309451.56 9104.0051 4006900 4006900 -1698.4804 140505.98 1.42352 297.65609 5013.4404 2102.6171 0 0 36682.045 -61495.699 -315.99625 -292000.99 -309698.59 9223.9161 4007000 4007000 -1395.452 140505.98 1.42352 297.35565 4957.9591 2102.1604 0 0 36754.048 -61483.654 -315.99625 -291979.04 -309648.53 9214.6058 4007100 4007100 -1275.9225 140505.98 1.42352 299.54969 4945.9461 2048.7114 0 0 36867.836 -61442.863 -315.99625 -291979.82 -309560.19 9282.5959 4007200 4007200 -1614.5846 140505.98 1.42352 300.55999 5026.2274 2087.0841 0 0 36697.988 -61385.284 -315.99625 -291990.4 -309564.39 9313.9036 4007300 4007300 -1341.8616 140505.98 1.42352 293.92228 4967.8056 2102.1051 0 0 36774.07 -61292.703 -315.99625 -291989.79 -309438.52 9108.2109 4007400 4007400 -1385.5929 140505.98 1.42352 300.6137 4937.4769 2156.6197 0 0 36737.916 -61471.609 -315.99625 -292000.07 -309639.66 9315.568 4007500 4007500 -1732.9259 140505.98 1.42352 298.2647 4936.2591 2102.6934 0 0 36461.566 -61055.12 -315.99625 -291989.36 -309543.96 9242.7759 4007600 4007600 -1251.4605 140505.98 1.42352 297.65785 4902.3093 2105.0464 0 0 36680.637 -61175.323 -315.99625 -291984.99 -309472.32 9223.9708 4007700 4007700 -1346.701 140505.98 1.42352 299.06729 5063.4909 2117.3062 0 0 36855.317 -61487.513 -315.99625 -291974 -309425.4 9267.6471 4007800 4007800 -1399.1678 140505.98 1.42352 300.22462 4921.7563 2172.4113 0 0 36682.041 -61317.006 -315.99625 -291981.9 -309522.69 9303.5109 4007900 4007900 -1455.6474 140505.98 1.42352 296.50607 4987.6413 2105.1782 0 0 36748.018 -61415.407 -315.99625 -291983.74 -309558.31 9188.2787 4008000 4008000 -1556.7388 140505.98 1.42352 300.3638 4923.6173 2070.7943 0 0 36569.645 -61296.162 -315.99625 -291984.76 -309716.86 9307.824 4008100 4008100 -674.52153 140505.98 1.42352 295.79516 4859.4734 2227.0764 0 0 36879.182 -61551.972 -315.99625 -291988.54 -309574.78 9166.2486 4008200 4008200 -1261.671 140505.98 1.42352 300.86075 5078.6227 2109.7288 0 0 36854.855 -61547.984 -315.99625 -291982.55 -309487.32 9323.2238 4008300 4008300 -1849.2387 140505.98 1.42352 299.78643 5127.2167 2022.7917 0 0 36563.563 -61130.005 -315.99625 -291986.74 -309403.17 9289.9323 4008400 4008400 -1092.1671 140505.98 1.42352 299.61868 4957.0148 2068.4015 0 0 36504.122 -61021.908 -315.99625 -291984.74 -309477.11 9284.7339 4008500 4008500 -1006.6733 140505.98 1.42352 298.15166 5004.4872 2095.0015 0 0 37122.552 -61816.127 -315.99625 -291976.87 -309570.96 9239.273 4008600 4008600 -1695.8832 140505.98 1.42352 297.99895 5050.8457 2092.0125 0 0 36872.657 -61634.123 -315.99625 -291993.2 -309611.81 9234.5408 4008700 4008700 -1073.2484 140505.98 1.42352 297.23494 4959.1353 2071.2371 0 0 36896.756 -61517.088 -315.99625 -291993.45 -309583.41 9210.8654 4008800 4008800 -879.16736 140505.98 1.42352 298.54357 4757.9642 2118.0414 0 0 36751.343 -61237.999 -315.99625 -291986.67 -309597.32 9251.4179 4008900 4008900 -1579.842 140505.98 1.42352 299.25201 5012.9848 2094.7865 0 0 36899.306 -61615.026 -315.99625 -291987.35 -309595.29 9273.3714 4009000 4009000 -1515.8295 140505.98 1.42352 296.80832 5008.1445 2065.0742 0 0 36811.97 -61404.501 -315.99625 -291981.89 -309501.2 9197.645 4009100 4009100 -1317.2979 140505.98 1.42352 299.60595 4968.7025 2120.4906 0 0 36830.633 -61506.202 -315.99625 -291964.97 -309551.34 9284.3395 4009200 4009200 -1387.0623 140505.98 1.42352 296.87191 5060.4707 2052.5683 0 0 36864.212 -61460.335 -315.99625 -291984.92 -309468 9199.6156 4009300 4009300 -1770.1567 140505.98 1.42352 299.48217 4954.3233 2200.4778 0 0 36682.732 -61529.786 -315.99625 -291976.06 -309668.31 9280.5035 4009400 4009400 -2077.1085 140505.98 1.42352 293.79638 5143.7863 2156.4222 0 0 36679.88 -61570.596 -315.99625 -291987.28 -309577.78 9104.3096 4009500 4009500 -1202.2213 140505.98 1.42352 296.72203 4945.8454 2064.996 0 0 36882.282 -61542.705 -315.99625 -291977.4 -309626.98 9194.971 4009600 4009600 -1509.5035 140505.98 1.42352 300.44313 5064.0261 2094.9753 0 0 36807.347 -61552.08 -315.99625 -291982.67 -309568.4 9310.2823 4009700 4009700 -1449.0255 140505.98 1.42352 297.47144 4985.9981 2065.988 0 0 36702.658 -61235.23 -315.99625 -291976.76 -309457.35 9218.194 4009800 4009800 -1967.387 140505.98 1.42352 298.06129 5102.7906 2134.5177 0 0 36624.011 -61392.999 -315.99625 -291971.12 -309502.8 9236.4726 4009900 4009900 -1058.1853 140505.98 1.42352 298.04979 5033.9057 2090.5046 0 0 37034.209 -61707.263 -315.99625 -291986.28 -309534.92 9236.1163 4010000 4010000 -1118.6054 140505.98 1.42352 297.41889 5080.872 2073.814 0 0 36846.583 -61550.091 -315.99625 -291988.31 -309537.13 9216.5657 4010100 4010100 -1472.2717 140505.98 1.42352 295.17072 5072.4274 2052.17 0 0 36832.359 -61530.59 -315.99625 -291985.15 -309558.78 9146.8982 4010200 4010200 -1590.6152 140505.98 1.42352 295.90845 5074.2528 2060.6328 0 0 36733.666 -61531.878 -315.99625 -291992.36 -309655.69 9169.7594 4010300 4010300 -1991.6791 140505.98 1.42352 298.56139 5106.2599 2099.0399 0 0 36748.452 -61776.27 -315.99625 -291978.57 -309801.09 9251.97 4010400 4010400 -1212.2054 140505.98 1.42352 296.34526 4935.0815 2093.7516 0 0 36775.476 -61489.414 -315.99625 -291980.93 -309666.03 9183.2954 4010500 4010500 -1586.0805 140505.98 1.42352 302.0287 4983.2133 1951.6539 0 0 36844.057 -61482.815 -315.99625 -291978.09 -309681.98 9359.4167 4010600 4010600 -1037.0607 140505.98 1.42352 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301.25719 4842.3433 2054.3713 0 0 36883.613 -61564.717 -315.99625 -291989.07 -309773.46 9335.5088 4021200 4021200 -1157.0853 140505.98 1.42352 298.30983 5078.4435 2117.6118 0 0 37036.149 -61935.107 -315.99625 -291988.77 -309691.67 9244.1744 4021300 4021300 -573.06199 140505.98 1.42352 299.15013 4804.9282 2147.9491 0 0 36834.849 -61500.405 -315.99625 -291976.56 -309689.24 9270.2141 4021400 4021400 -1812.3632 140505.98 1.42352 296.74999 5008.8894 2084.2715 0 0 36652.682 -61361.273 -315.99625 -291989.36 -309604.79 9195.8375 4021500 4021500 -1449.2803 140505.98 1.42352 297.06468 5018.6317 2059.2331 0 0 36840.026 -61580.788 -315.99625 -291983.88 -309646.78 9205.5893 4021600 4021600 -1342.2062 140505.98 1.42352 295.06009 4954.8475 2121.1652 0 0 36815.715 -61600.291 -315.99625 -291976.66 -309685.22 9143.4701 4021700 4021700 -1889.0413 140505.98 1.42352 296.55605 5067.047 2053.4801 0 0 36702.861 -61650.463 -315.99625 -291984 -309811.08 9189.8277 4021800 4021800 -1739.9789 140505.98 1.42352 297.22713 4972.3685 2136.2451 0 0 36707.753 -61697.524 -315.99625 -291981.18 -309862.34 9210.6233 4021900 4021900 -2002.96 140505.98 1.42352 297.13172 5074.4109 2083.0794 0 0 36720.994 -61581.488 -315.99625 -291986.1 -309689.1 9207.6668 4022000 4022000 -2081.0265 140505.98 1.42352 300.93964 5046.5218 2132.732 0 0 36511.906 -61400.495 -315.99625 -291980.58 -309689.92 9325.6684 4022100 4022100 -1733.5788 140505.98 1.42352 301.02905 5044.4505 2081.9987 0 0 36616.732 -61504.808 -315.99625 -291990.29 -309751.92 9328.4392 4022200 4022200 -1547.181 140505.98 1.42352 294.93152 4945.201 2145.8603 0 0 36859.286 -61671.509 -315.99625 -291979.01 -309700.18 9139.4857 4022300 4022300 -1736.5074 140505.98 1.42352 296.34543 4986.7836 2048.2411 0 0 36470.954 -61299.964 -315.99625 -291987.67 -309781.66 9183.3007 4022400 4022400 -2038.6668 140505.98 1.42352 297.10588 5035.7598 2041.0486 0 0 36663.687 -61482.678 -315.99625 -291988.35 -309730.53 9206.8658 4022500 4022500 -1569.4311 140505.98 1.42352 299.50837 5029.9937 2081.5134 0 0 36649.812 -61523.698 -315.99625 -291993.52 -309755.9 9281.3154 4022600 4022600 -1828.5538 140505.98 1.42352 296.06989 5054.064 2185.0682 0 0 36732.094 -61627.785 -315.99625 -291979.41 -309635.96 9174.7621 4022700 4022700 -1599.6704 140505.98 1.42352 300.3894 5032.7518 2029.2042 0 0 36733.543 -61572.689 -315.99625 -291985.85 -309763.04 9308.6173 4022800 4022800 -1658.8459 140505.98 1.42352 297.92727 4963.1513 2066.5735 0 0 36797.927 -61639.009 -315.99625 -291986.43 -309797.79 9232.3196 4022900 4022900 -1227.1167 140505.98 1.42352 293.78238 4911.9479 2091.1599 0 0 36732.21 -61574.268 -315.99625 -291980.7 -309819.65 9103.8757 4023000 4023000 -2005.4243 140505.98 1.42352 294.24576 5044.08 2093.0979 0 0 36651.239 -61545.294 -315.99625 -291980.07 -309736.95 9118.235 4023100 4023100 -1571.5513 140505.98 1.42352 297.20131 4949.5241 2098.6352 0 0 36576.792 -61347.725 -315.99625 -291984.41 -309707.18 9209.8232 4023200 4023200 -2170.7492 140505.98 1.42352 299.45324 5012.3099 2150.8499 0 0 36605.469 -61527.109 -315.99625 -291984.49 -309742.97 9279.607 4023300 4023300 -1600.2842 140505.98 1.42352 300.39248 5010.5336 2104.2657 0 0 36739.814 -61678.156 -315.99625 -291979.53 -309803.07 9308.7129 4023400 4023400 -1831.3479 140505.98 1.42352 296.64864 4975.7698 2111.7697 0 0 36618.197 -61543.535 -315.99625 -292002.18 -309839.98 9192.6969 4023500 4023500 -1920.1662 140505.98 1.42352 294.2626 5024.5761 2121.7282 0 0 36642.167 -61626.945 -315.99625 -291985.92 -309824.39 9118.757 4023600 4023600 -1340.1747 140505.98 1.42352 296.03952 4981.3013 2115.1721 0 0 36672.706 -61547 -315.99625 -291975.28 -309753.1 9173.8212 4023700 4023700 -1605.3211 140505.98 1.42352 299.79537 4981.2151 2058.7495 0 0 36629.07 -61485.219 -315.99625 -291987.36 -309803.54 9290.2091 4023800 4023800 -1815.3166 140505.98 1.42352 299.0979 5030.5794 2056.3593 0 0 36574.62 -61398.949 -315.99625 -291988.86 -309726.25 9268.5956 4023900 4023900 -2391.8232 140505.98 1.42352 298.35584 5190.6494 2110.8287 0 0 36572.511 -61552.987 -315.99625 -291977.81 -309656.81 9245.6002 4024000 4024000 -1431.3107 140505.98 1.42352 295.04125 4962.0739 2037.3469 0 0 36600.166 -61151.562 -315.99625 -291968.76 -309520.74 9142.8862 4024100 4024100 -1509.1993 140505.98 1.42352 299.6004 5070.5531 2109.4366 0 0 36742.823 -61587.308 -315.99625 -291981.87 -309646.37 9284.1673 4024200 4024200 -1671.4994 140505.98 1.42352 297.9642 5019.6601 2123.578 0 0 36783.074 -61570.868 -315.99625 -291983.49 -309628.05 9233.464 4024300 4024300 -1787.9414 140505.98 1.42352 297.59174 5003.4384 2149.5518 0 0 36649.879 -61497.987 -315.99625 -291987.93 -309683.05 9221.922 4024400 4024400 -2123.2308 140505.98 1.42352 295.82521 5139.9086 2102.4355 0 0 36634.01 -61561.322 -315.99625 -291977.52 -309662.49 9167.1798 4024500 4024500 -1899.363 140505.98 1.42352 296.01558 5075.9808 2113.9005 0 0 36649.658 -61551.531 -315.99625 -291982.4 -309694.39 9173.0792 4024600 4024600 -1973.9229 140505.98 1.42352 297.66612 5015.5825 2096.3791 0 0 36562.96 -61409.946 -315.99625 -291981.72 -309716.74 9224.227 4024700 4024700 -2510.158 140505.98 1.42352 300.18364 5140.0131 2001.4831 0 0 36438.011 -61239.059 -315.99625 -291979.62 -309639.17 9302.241 4024800 4024800 -1518.5675 140505.98 1.42352 300.1359 5099.5742 2164.7422 0 0 36841.989 -61698.605 -315.99625 -291984.78 -309577.08 9300.7618 4024900 4024900 -1590.8212 140505.98 1.42352 301.11636 4960.5775 2182.2816 0 0 36620.222 -61475.775 -315.99625 -291988.24 -309700.94 9331.1448 4025000 4025000 -1338.3168 140505.98 1.42352 294.54298 5110.1494 2070.7475 0 0 37027.582 -61818.605 -315.99625 -291978.69 -309588.82 9127.4457 4025100 4025100 -1181.0121 140505.98 1.42352 299.04791 4971.9155 2143.9462 0 0 36761.79 -61626.104 -315.99625 -292002.53 -309750.98 9267.0465 4025200 4025200 -1714.9842 140505.98 1.42352 293.90408 5120.5477 2120.1676 0 0 36807.637 -61667.31 -315.99625 -291979.31 -309598.27 9107.647 4025300 4025300 -1352.6937 140505.98 1.42352 299.86812 5015.8493 2107.2284 0 0 36857.823 -61717.147 -315.99625 -291989.79 -309726.04 9292.4637 4025400 4025400 -1843.1694 140505.98 1.42352 296.12887 5055.7622 2108.9917 0 0 36805.532 -61559.052 -315.99625 -291973.19 -309561.95 9176.5898 4025500 4025500 -1413.872 140505.98 1.42352 301.4258 5033.3517 2150.2242 0 0 36809.744 -61606.901 -315.99625 -291987.12 -309600.7 9340.7337 4025600 4025600 -1391.4076 140505.98 1.42352 300.99984 5048.3104 2143.8358 0 0 36734.15 -61497.786 -315.99625 -291969.68 -309541.17 9327.534 4025700 4025700 -1103.7601 140505.98 1.42352 295.40402 5004.448 2067.1317 0 0 36793.2 -61391.992 -315.99625 -291986.6 -309513.82 9154.128 4025800 4025800 -1825.2952 140505.98 1.42352 297.75579 5030.4131 2084.3438 0 0 36709.535 -61558.913 -315.99625 -291975.39 -309710.01 9227.0057 4025900 4025900 -1375.9793 140505.98 1.42352 297.85952 5023.3266 2045.6829 0 0 36918.745 -61756.977 -315.99625 -291975.43 -309744.66 9230.2201 4026000 4026000 -1311.5929 140505.98 1.42352 296.4866 4960.7051 2105.9148 0 0 36718.478 -61510.67 -315.99625 -291974.81 -309700.39 9187.6754 4026100 4026100 -1471.569 140505.98 1.42352 298.82651 5078.6966 2164.4336 0 0 36984.568 -61892.777 -315.99625 -291980.67 -309645.75 9260.1858 4026200 4026200 -1023.8166 140505.98 1.42352 299.6828 4991.8418 2134.9991 0 0 37004.704 -61708.361 -315.99625 -291988.5 -309565.31 9286.7207 4026300 4026300 -1071.052 140505.98 1.42352 297.10381 5010.4916 2191.3025 0 0 37067.19 -61849.73 -315.99625 -291986.61 -309567.36 9206.8017 4026400 4026400 -1814.672 140505.98 1.42352 297.15759 5074.2069 2085.1336 0 0 36688.224 -61573.862 -315.99625 -291968.93 -309695.22 9208.4684 4026500 4026500 -1648.5502 140505.98 1.42352 299.09108 5029.5255 2089.3469 0 0 36886.453 -61844.727 -315.99625 -291965.11 -309804.52 9268.3842 4026600 4026600 -1398.9994 140505.98 1.42352 300.18264 4943.3464 2108.9093 0 0 36841.834 -61727.258 -315.99625 -291985.84 -309819.01 9302.2101 4026700 4026700 -1832.3813 140505.98 1.42352 297.51329 5133.635 2128.234 0 0 36805.422 -61746.314 -315.99625 -291989.17 -309668.19 9219.4911 4026800 4026800 -1689.0644 140505.98 1.42352 298.804 5040.3068 2099.448 0 0 36780.083 -61539.307 -315.99625 -291979.62 -309599.09 9259.4881 4026900 4026900 -1475.4205 140505.98 1.42352 300.78288 5066.8189 2083.0218 0 0 36615.723 -61342.617 -315.99625 -291990.89 -309567.95 9320.8108 4027000 4027000 -1831.23 140505.98 1.42352 300.47857 5062.4852 2131.5338 0 0 36512.057 -61259.692 -315.99625 -291975.76 -309529.38 9311.3806 Loop time of 1193.31 on 8 procs for 27000 steps with 10721 atoms Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s 98.7% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.452 | 273.64 | 365.75 | 685.4 | 22.93 Bond | 0.02443 | 1.0946 | 1.6317 | 59.6 | 0.09 Kspace | 81.527 | 171 | 361.65 | 843.1 | 14.33 Neigh | 26.991 | 27.012 | 27.034 | 0.3 | 2.26 Comm | 9.3909 | 12.079 | 17.881 | 95.7 | 1.01 Output | 0.025418 | 0.026001 | 0.02922 | 0.8 | 0.00 Modify | 707.05 | 707.52 | 708.15 | 1.5 | 59.29 Other | | 0.9365 | | | 0.08 Nlocal: 1340.12 ave 1578 max 702 min Histogram: 2 0 0 0 0 0 0 0 0 6 Nghost: 11146.6 ave 13156 max 9566 min Histogram: 2 0 0 2 2 0 0 0 0 2 Neighs: 626796 ave 825977 max 174020 min Histogram: 2 0 0 0 0 0 0 0 2 4 FullNghs: 1.25359e+06 ave 1.6327e+06 max 374218 min Histogram: 2 0 0 0 0 0 0 0 2 4 Total # of neighbors = 10028736 Ave neighs/atom = 935.42916 Ave special neighs/atom = 1.6069397 Neighbor list builds = 1351 Dangerous builds = 0 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 unfix ad7 unfix ad8 unfix ad9 unfix ad10 Total wall time: 33:14:35