#------------------------------------------------------------------------------- # 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 subset_Layer1 nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 all adf 100 4 6 6 0 2.7 0 2.7 fix ad1 subset_Layer1 ave/time 1 200000 200000 c_myADF1[*] file tmp1.adf mode vector compute myADF3 all adf 100 3 6 6 0 3.4 0 3.4 fix ad3 subset_Layer1 ave/time 1 200000 200000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 all adf 100 5 6 6 0 2.7 0 2.7 fix ad4 subset_Layer1 ave/time 1 200000 200000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 all adf 100 1 6 6 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 200000 200000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 all adf 100 8 6 6 0 4.8 0 4.8 fix ad6 subset_Layer1 ave/time 1 200000 200000 c_myADF6[*] file tmp6.adf mode vector timestep 1 run 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25972621 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0029091964 estimated relative force accuracy = 8.7609584e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13068 4800 generated 0 of 28 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 6 neighbor lists, perpetual/occasional/extra = 1 5 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 Per MPI rank memory allocation (min/avg/max) = 15.43 | 16.01 | 16.82 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 368076.11 142807.9 1.3823791 211.01221 270.35799 353.53161 0 0 273059.76 -65109.697 -383.2647 -382432.29 -173858.33 8036.5709 4000100 4000100 348857.64 142807.9 1.3823791 258.68301 4030.222 1970.7201 0 0 274774.07 -73704.034 -383.2647 -382524.44 -175453.47 9852.152 4000200 4000200 347638.52 142807.9 1.3823791 264.2382 4288.0656 2563.358 0 0 274659.91 -74230.053 -383.2647 -382504.51 -175223.23 10063.726 4000300 4000300 348041.4 142807.9 1.3823791 267.23047 4308.409 2208.9552 0 0 274973.74 -73944.052 -383.2647 -382466.55 -174919.5 10177.689 4000400 4000400 348107.47 142807.9 1.3823791 272.37826 4364.7196 2316.6297 0 0 274980.7 -73938.365 -383.2647 -382491.82 -174768.13 10373.747 4000500 4000500 348174.31 142807.9 1.3823791 276.45863 4440.2529 2137.9186 0 0 274990.3 -73746.471 -383.2647 -382504.86 -174682.86 10529.151 4000600 4000600 348206.66 142807.9 1.3823791 275.09876 4485.9044 2313.3126 0 0 274838.53 -73739.229 -383.2647 -382485.21 -174586.69 10477.359 4000700 4000700 347623.59 142807.9 1.3823791 274.38707 4520.7715 2185.5907 0 0 274807.33 -73705.761 -383.2647 -382499.83 -174691.9 10450.254 4000800 4000800 347611.23 142807.9 1.3823791 274.18665 4496.715 2123.7888 0 0 274634.71 -73627.657 -383.2647 -382496.61 -174869.05 10442.621 4000900 4000900 347320.99 142807.9 1.3823791 271.65865 4566.6648 2220.5076 0 0 274832.63 -73983.873 -383.2647 -382514.3 -174878.37 10346.34 4001000 4001000 347611.4 142807.9 1.3823791 274.43279 4586.3359 2287.5527 0 0 274908.53 -74204.571 -383.2647 -382506.28 -174928.43 10451.995 4001100 4001100 347924.42 142807.9 1.3823791 275.37278 4580.8625 2252.6475 0 0 275100.24 -74299.051 -383.2647 -382491.47 -174856.77 10487.795 4001200 4001200 347431.56 142807.9 1.3823791 273.77993 4726.7174 2253.943 0 0 275070.44 -74307.8 -383.2647 -382494.98 -174751.69 10427.131 4001300 4001300 347898.61 142807.9 1.3823791 272.35789 4572.9395 2333.5632 0 0 274824.2 -73946.005 -383.2647 -382498.29 -174713.59 10372.971 4001400 4001400 347656.14 142807.9 1.3823791 274.42493 4725.0574 2280.3523 0 0 275011.73 -74356.475 -383.2647 -382496.43 -174835.76 10451.696 4001500 4001500 348397.62 142807.9 1.3823791 272.78994 4542.8959 2305.3677 0 0 274979.62 -74196.911 -383.2647 -382491.24 -174860.26 10389.426 4001600 4001600 347992.05 142807.9 1.3823791 270.48742 4739.2809 2229.6527 0 0 275076.09 -74378.068 -383.2647 -382484.63 -174817.67 10301.733 4001700 4001700 347611.89 142807.9 1.3823791 271.71919 4766.637 2308.5611 0 0 275022.3 -74434.998 -383.2647 -382492.59 -174830.09 10348.645 4001800 4001800 347381.26 142807.9 1.3823791 274.38088 4768.9913 2292.8644 0 0 274970.14 -74364.748 -383.2647 -382497.2 -174829.95 10450.018 4001900 4001900 348086.92 142807.9 1.3823791 276.17475 4687.5729 2242.6852 0 0 275011.51 -74306.335 -383.2647 -382479.64 -174844.21 10518.339 4002000 4002000 348150.83 142807.9 1.3823791 274.16747 4706.6549 2305.8096 0 0 275039.2 -74299.923 -383.2647 -382497.95 -174746.21 10441.89 4002100 4002100 348035.46 142807.9 1.3823791 273.64515 4736.3357 2318.0037 0 0 274956.84 -74360.751 -383.2647 -382483.42 -174832.99 10421.997 4002200 4002200 347939.9 142807.9 1.3823791 271.20637 4643.212 2363.066 0 0 274945.42 -74314.209 -383.2647 -382487.52 -174850.04 10329.114 4002300 4002300 347611 142807.9 1.3823791 272.23681 4795.9426 2308.4077 0 0 275066.9 -74552.02 -383.2647 -382487.37 -174868.14 10368.359 4002400 4002400 348037.16 142807.9 1.3823791 275.75083 4739.6058 2330.2171 0 0 275092.09 -74547.421 -383.2647 -382480.9 -174866.41 10502.194 4002500 4002500 347737.59 142807.9 1.3823791 276.54176 4811.3819 2312.4154 0 0 274897.68 -74327.533 -383.2647 -382489.32 -174795.37 10532.317 4002600 4002600 347951.19 142807.9 1.3823791 275.06712 4873.4273 2305.8975 0 0 275193.39 -74670.464 -383.2647 -382494.15 -174791.9 10476.154 4002700 4002700 347850.54 142807.9 1.3823791 270.1856 4864.7112 2370.0822 0 0 275011.39 -74587.518 -383.2647 -382497.35 -174838.69 10290.237 4002800 4002800 347472.26 142807.9 1.3823791 276.30025 4899.74 2221.4952 0 0 275160.48 -74858.247 -383.2647 -382497.53 -175074.06 10523.119 4002900 4002900 348098.95 142807.9 1.3823791 271.70997 4972.1034 2331.9882 0 0 275427.85 -75103.794 -383.2647 -382498.53 -174870.38 10348.294 4003000 4003000 348231.68 142807.9 1.3823791 275.11568 4921.1328 2244.2797 0 0 275501.35 -75106.794 -383.2647 -382496.28 -174936.3 10478.004 4003100 4003100 347509.57 142807.9 1.3823791 275.50823 4992.9142 2392.0962 0 0 275098.31 -74844.444 -383.2647 -382514.62 -174875.74 10492.954 4003200 4003200 347179.25 142807.9 1.3823791 273.19363 4943.5591 2267.1035 0 0 274847.07 -74451.673 -383.2647 -382493.58 -174887.53 10404.801 4003300 4003300 347424.11 142807.9 1.3823791 270.76704 4948.6451 2360.7775 0 0 274992.88 -74740.969 -383.2647 -382493.13 -174931.8 10312.382 4003400 4003400 348201.44 142807.9 1.3823791 273.12452 4791.7251 2293.8875 0 0 275036.77 -74662.431 -383.2647 -382489.39 -175029.44 10402.169 4003500 4003500 348280.02 142807.9 1.3823791 273.86456 4868.0941 2324.9978 0 0 275118.54 -74712.822 -383.2647 -382504.43 -174905.63 10430.353 4003600 4003600 347703.94 142807.9 1.3823791 276.24896 5021.1092 2235.351 0 0 275241.87 -74875.626 -383.2647 -382502.73 -174880.03 10521.165 4003700 4003700 348343.17 142807.9 1.3823791 275.03586 4905.9381 2335.6288 0 0 275376.05 -75039.811 -383.2647 -382487.62 -174909.82 10474.963 4003800 4003800 348278.4 142807.9 1.3823791 272.33829 4935.84 2338.1781 0 0 275305.03 -75004.163 -383.2647 -382503.99 -174929.1 10372.224 4003900 4003900 347869.92 142807.9 1.3823791 271.41415 5039.0047 2317.2553 0 0 275196.51 -75000.372 -383.2647 -382492.79 -174940.4 10337.028 4004000 4004000 348403.96 142807.9 1.3823791 270.9637 4858.6371 2365.9123 0 0 275291.66 -74953.993 -383.2647 -382504.29 -174942.08 10319.872 4004100 4004100 348107.67 142807.9 1.3823791 271.84709 4963.9807 2370.6341 0 0 275168.95 -74859.044 -383.2647 -382489.74 -174845.22 10353.517 4004200 4004200 347776.46 142807.9 1.3823791 274.85864 5099.5885 2381.1671 0 0 275236.4 -75069.339 -383.2647 -382498.19 -174850.38 10468.214 4004300 4004300 347524.06 142807.9 1.3823791 276.17533 5055.8061 2361.4323 0 0 275132.56 -75072.528 -383.2647 -382486.4 -175009.14 10518.361 4004400 4004400 347637.02 142807.9 1.3823791 273.35803 5109.2032 2335.6597 0 0 275195.04 -75146.967 -383.2647 -382486.8 -174993.86 10411.062 4004500 4004500 348065.99 142807.9 1.3823791 272.92146 4944.0402 2303.2292 0 0 275102.56 -74854.105 -383.2647 -382491.32 -174995.6 10394.435 4004600 4004600 347774.16 142807.9 1.3823791 272.711 5023.4407 2384.9812 0 0 275240.57 -75159.2 -383.2647 -382483.02 -174993.22 10386.419 4004700 4004700 347901.36 142807.9 1.3823791 271.77463 5023.3079 2325.8695 0 0 275297.53 -75230.686 -383.2647 -382492.75 -175076.73 10350.757 4004800 4004800 347541.06 142807.9 1.3823791 267.66489 5028.2431 2330.2886 0 0 275125.63 -75033.374 -383.2647 -382489.29 -175038.5 10194.234 4004900 4004900 347904 142807.9 1.3823791 271.98074 5074.3008 2303.8389 0 0 275467.25 -75467.416 -383.2647 -382490.69 -175112.71 10358.607 4005000 4005000 348086.79 142807.9 1.3823791 273.22742 5034.0598 2335.806 0 0 275267.96 -75177.073 -383.2647 -382498.99 -175038.23 10406.088 4005100 4005100 347885.53 142807.9 1.3823791 273.58224 5046.3459 2253.8652 0 0 275286.38 -75124.195 -383.2647 -382502.68 -175040.29 10419.601 4005200 4005200 347450.94 142807.9 1.3823791 273.03435 5100.4191 2420.0439 0 0 275016.93 -75072.866 -383.2647 -382492.88 -175028.35 10398.734 4005300 4005300 347664.65 142807.9 1.3823791 274.4275 5113.9404 2248.5831 0 0 275343.92 -75309.47 -383.2647 -382507.05 -175110.07 10451.794 4005400 4005400 347055.38 142807.9 1.3823791 273.48223 5236.4678 2313.5248 0 0 275217.77 -75343.788 -383.2647 -382487.56 -175063.58 10415.792 4005500 4005500 347661.84 142807.9 1.3823791 272.15257 5109.2725 2429.6889 0 0 275132.78 -75203.808 -383.2647 -382489.17 -175021.24 10365.151 4005600 4005600 347575.16 142807.9 1.3823791 270.52329 5128.59 2374.8234 0 0 275098.95 -75003.389 -383.2647 -382484.15 -174885.17 10303.099 4005700 4005700 347555.98 142807.9 1.3823791 275.0624 5077.0854 2339.2452 0 0 274883.38 -74728.326 -383.2647 -382492.2 -174920.82 10475.974 4005800 4005800 347119.41 142807.9 1.3823791 275.20072 5182.2366 2380.5836 0 0 275050.5 -75069.545 -383.2647 -382480.88 -174937.11 10481.242 4005900 4005900 347378.39 142807.9 1.3823791 272.84962 5152.6845 2312.5641 0 0 274943.74 -74866.919 -383.2647 -382489.3 -174947.23 10391.699 4006000 4006000 347742.14 142807.9 1.3823791 276.37048 5012.5575 2266.9497 0 0 275096.9 -75020.269 -383.2647 -382491.34 -175135.21 10525.793 4006100 4006100 347986.62 142807.9 1.3823791 272.16391 5104.8053 2376.7247 0 0 275360.09 -75363.298 -383.2647 -382495.83 -175017.51 10365.583 4006200 4006200 347619.5 142807.9 1.3823791 275.37937 5181.6751 2291.9365 0 0 275484.62 -75584.963 -383.2647 -382493.29 -175120.02 10488.047 4006300 4006300 347274.58 142807.9 1.3823791 274.04629 5189.1454 2280.2975 0 0 275183.61 -75192.227 -383.2647 -382492.28 -175031.46 10437.275 4006400 4006400 347555.4 142807.9 1.3823791 276.97899 5231.731 2320.2759 0 0 275308.32 -75362.49 -383.2647 -382499.47 -175001.63 10548.969 4006500 4006500 347361.24 142807.9 1.3823791 274.39782 5196.8772 2468.8463 0 0 275035.19 -75074.568 -383.2647 -382502.57 -174876.22 10450.663 4006600 4006600 347286.75 142807.9 1.3823791 273.60982 5170.9017 2351.5866 0 0 275087.14 -75076.96 -383.2647 -382494.52 -174961.85 10420.652 4006700 4006700 347289.65 142807.9 1.3823791 273.14975 5166.0822 2372.1377 0 0 275122.46 -75245.762 -383.2647 -382494.45 -175079.53 10403.129 4006800 4006800 348096.07 142807.9 1.3823791 272.1264 5113.6364 2370.4754 0 0 275471.48 -75514.556 -383.2647 -382500.28 -175059.25 10364.154 4006900 4006900 347947.66 142807.9 1.3823791 273.68314 5056.7644 2310.8674 0 0 275156.85 -75120.895 -383.2647 -382493.21 -175089.63 10423.444 4007000 4007000 347667.22 142807.9 1.3823791 272.78976 5072.2963 2373.3124 0 0 275137.55 -75105.964 -383.2647 -382489.12 -175011.93 10389.419 4007100 4007100 347644.25 142807.9 1.3823791 275.2172 5068.8097 2328.1601 0 0 275109.75 -74917.243 -383.2647 -382499.51 -174910.04 10481.87 4007200 4007200 348402.32 142807.9 1.3823791 277.49194 5048.1311 2336.9233 0 0 275296.16 -75150.644 -383.2647 -382490.37 -174959.8 10568.505 4007300 4007300 347912.69 142807.9 1.3823791 273.67954 5151.308 2369.9797 0 0 275342.87 -75316.112 -383.2647 -382506.45 -174958.4 10423.307 4007400 4007400 347238.7 142807.9 1.3823791 274.83759 5279.7579 2304.4707 0 0 275363.35 -75534.673 -383.2647 -382503.95 -175091.05 10467.412 4007500 4007500 347600.98 142807.9 1.3823791 273.75886 4986.8343 2408.5011 0 0 275131.58 -75167.131 -383.2647 -382498.39 -175138.61 10426.328 4007600 4007600 347419.6 142807.9 1.3823791 271.93929 5094.579 2376.2762 0 0 275162.76 -75249.745 -383.2647 -382494.41 -175110.55 10357.028 4007700 4007700 348126.06 142807.9 1.3823791 273.84023 4957.0509 2365.5393 0 0 275494.35 -75461.466 -383.2647 -382494.5 -175139.03 10429.427 4007800 4007800 348007.69 142807.9 1.3823791 273.62417 5111.7227 2352.6036 0 0 275529.31 -75438.687 -383.2647 -382492.56 -174937.61 10421.198 4007900 4007900 348093.47 142807.9 1.3823791 274.16805 5113.4837 2342.5063 0 0 275396.37 -75340.229 -383.2647 -382501.87 -174989.73 10441.912 4008000 4008000 347659.47 142807.9 1.3823791 273.19917 5131.1689 2354.1511 0 0 275091.71 -75133.296 -383.2647 -382484.02 -175040.28 10405.012 4008100 4008100 347738.75 142807.9 1.3823791 272.87987 5096.4526 2327.6237 0 0 275252.56 -75225.926 -383.2647 -382499.67 -175048.95 10392.851 4008200 4008200 348019.88 142807.9 1.3823791 274.23201 5148.3944 2385.1455 0 0 275365.24 -75543.779 -383.2647 -382487.58 -175132.58 10444.348 4008300 4008300 347595.35 142807.9 1.3823791 270.94886 5072.313 2339.9358 0 0 275169.29 -75172.76 -383.2647 -382498.53 -175089.75 10319.307 4008400 4008400 347563.33 142807.9 1.3823791 273.9522 5204.6969 2380.5549 0 0 275401.14 -75656.423 -383.2647 -382489.22 -175159.25 10433.691 4008500 4008500 347872.23 142807.9 1.3823791 274.5058 5127.1542 2297.8838 0 0 275381.55 -75388.912 -383.2647 -382485.27 -175067.6 10454.776 4008600 4008600 348056.52 142807.9 1.3823791 277.95711 5089.1612 2348.2852 0 0 275400.79 -75488.087 -383.2647 -382494.26 -175144.1 10586.222 4008700 4008700 347947.32 142807.9 1.3823791 273.73645 5112.2043 2342.7558 0 0 275387.06 -75426.521 -383.2647 -382498.41 -175082.91 10425.474 4008800 4008800 347930.36 142807.9 1.3823791 272.45619 5080.1011 2260.5624 0 0 275406.98 -75475.71 -383.2647 -382488.76 -175216.83 10376.715 4008900 4008900 347605.95 142807.9 1.3823791 274.20899 5117.0384 2292.3552 0 0 275412.36 -75610.728 -383.2647 -382495.9 -175284.87 10443.472 4009000 4009000 347153.44 142807.9 1.3823791 273.38083 5257.163 2399.7421 0 0 275378.51 -75700.91 -383.2647 -382500.78 -175166.28 10411.931 4009100 4009100 347569.61 142807.9 1.3823791 272.72988 5238.0182 2301.6618 0 0 275306.12 -75353.885 -383.2647 -382503.23 -175011.31 10387.139 4009200 4009200 347760.7 142807.9 1.3823791 274.27556 5051.7964 2334.4219 0 0 275096.1 -75021.143 -383.2647 -382493.77 -175032.59 10446.007 4009300 4009300 347383.77 142807.9 1.3823791 274.72065 5180.3987 2357.2684 0 0 275184.78 -75320.721 -383.2647 -382477.46 -175075.73 10462.959 4009400 4009400 347262.76 142807.9 1.3823791 274.10048 5162.4866 2309.0939 0 0 275271.19 -75375.555 -383.2647 -382494.15 -175126.94 10439.339 4009500 4009500 348043.51 142807.9 1.3823791 269.73911 5096.2894 2347.3875 0 0 275439.81 -75432.401 -383.2647 -382479.32 -175028.24 10273.233 4009600 4009600 347539.19 142807.9 1.3823791 272.42671 5178.378 2401.8701 0 0 275272.09 -75482.264 -383.2647 -382498.77 -175128.7 10375.592 4009700 4009700 347100.56 142807.9 1.3823791 276.52947 5218.6729 2318.6095 0 0 275049.57 -75239.002 -383.2647 -382484.9 -175137.05 10531.849 4009800 4009800 347509.01 142807.9 1.3823791 274.94002 5182.1445 2286.3176 0 0 275079.73 -75065.629 -383.2647 -382483.26 -175000.69 10471.313 4009900 4009900 347269.64 142807.9 1.3823791 275.7273 5164.2252 2320.1794 0 0 275113.41 -75223.243 -383.2647 -382499.21 -175124.64 10501.297 4010000 4010000 347690.3 142807.9 1.3823791 271.00442 5148.6511 2428.9068 0 0 275425.81 -75578.636 -383.2647 -382495.89 -175071.16 10321.423 4010100 4010100 347938.84 142807.9 1.3823791 271.60865 5118.9088 2333.2801 0 0 275487.94 -75541.135 -383.2647 -382495.49 -175096.5 10344.436 4010200 4010200 347263.22 142807.9 1.3823791 275.28254 5221.1074 2309.2237 0 0 275111.23 -75330.465 -383.2647 -382505.96 -175194.87 10484.359 4010300 4010300 347705.73 142807.9 1.3823791 274.64033 5177.99 2296.0572 0 0 275339 -75408.316 -383.2647 -382499.24 -175094.5 10459.899 4010400 4010400 347531.69 142807.9 1.3823791 276.0272 5256.2524 2405.2214 0 0 275307.38 -75528.272 -383.2647 -382499.85 -175059.27 10512.72 4010500 4010500 347803.82 142807.9 1.3823791 276.32955 5220.5429 2331.7185 0 0 275422.21 -75600.298 -383.2647 -382496.79 -175122.61 10524.235 4010600 4010600 347483.88 142807.9 1.3823791 273.02193 5207.3326 2331.4456 0 0 275375.67 -75578.717 -383.2647 -382487.27 -175151.54 10398.261 4010700 4010700 347332.13 142807.9 1.3823791 272.54761 5180.3323 2377.9769 0 0 275216.45 -75430.574 -383.2647 -382509 -175164.82 10380.197 4010800 4010800 346609.89 142807.9 1.3823791 271.16128 5318.8006 2336.6665 0 0 274971.16 -75166.291 -383.2647 -382488.4 -175028.07 10327.397 4010900 4010900 347438.92 142807.9 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