#------------------------------------------------------------------------------- # 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 = 8228 2400 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) = 14.1 | 14.6 | 15.11 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 368056.43 142807.9 1.3823791 213.94145 303.31937 389.21601 0 0 272795.64 -64733.933 -383.2647 -382419.57 -173665.33 8148.1334 4000100 4000100 349130.87 142807.9 1.3823791 262.08598 4018.8687 1992.3692 0 0 274510.1 -73292.183 -383.2647 -382512.03 -175282.88 9981.7569 4000200 4000200 347552.65 142807.9 1.3823791 267.39631 4350.0978 2576.0596 0 0 274563.81 -74044.567 -383.2647 -382514.04 -175068.65 10184.005 4000300 4000300 347391.23 142807.9 1.3823791 271.52564 4459.2872 2188.3074 0 0 274673.28 -73658.486 -383.2647 -382494.48 -174832.09 10341.274 4000400 4000400 347892.57 142807.9 1.3823791 275.02659 4525.657 2415.2582 0 0 274727.97 -73793.458 -383.2647 -382500.45 -174625.03 10474.611 4000500 4000500 347777.45 142807.9 1.3823791 275.82319 4518.4831 2339.0175 0 0 274494.7 -73279.657 -383.2647 -382486.82 -174414.27 10504.95 4000600 4000600 348111.23 142807.9 1.3823791 279.07603 4466.793 2241.7632 0 0 274603.96 -73346.305 -383.2647 -382479.37 -174513.15 10628.837 4000700 4000700 347427.48 142807.9 1.3823791 274.13461 4614.9011 2266.2362 0 0 274692.6 -73575.155 -383.2647 -382485.81 -174487.23 10440.639 4000800 4000800 347568.58 142807.9 1.3823791 275.2588 4561.7183 2198.1503 0 0 274557.82 -73448.257 -383.2647 -382501.45 -174632.02 10483.454 4000900 4000900 347405.41 142807.9 1.3823791 274.30964 4697.003 2301.5683 0 0 274742.42 -73820.007 -383.2647 -382496.23 -174575.24 10447.305 4001000 4001000 347912.41 142807.9 1.3823791 279.55531 4540.969 2300.9999 0 0 274625.69 -73686.109 -383.2647 -382494.21 -174712.66 10647.09 4001100 4001100 347683.08 142807.9 1.3823791 275.84443 4648.0406 2281.4911 0 0 274533.13 -73544.718 -383.2647 -382473.27 -174555.33 10505.759 4001200 4001200 348254.82 142807.9 1.3823791 276.95627 4655.2347 2258.7566 0 0 274917.49 -73996.527 -383.2647 -382509.96 -174675.01 10548.104 4001300 4001300 347543.61 142807.9 1.3823791 275.56346 4669.5516 2292.2159 0 0 274635.71 -73846.684 -383.2647 -382498.1 -174747.3 10495.058 4001400 4001400 348357.59 142807.9 1.3823791 276.57787 4600.8621 2362.4963 0 0 274812.89 -74147.814 -383.2647 -382505.3 -174876.86 10533.692 4001500 4001500 347762.5 142807.9 1.3823791 274.20965 4643.5068 2384.3953 0 0 274726.78 -74010.726 -383.2647 -382505.47 -174761.51 10443.497 4001600 4001600 348202.44 142807.9 1.3823791 280.96772 4611.8532 2269.4673 0 0 274866.7 -74189.144 -383.2647 -382489.33 -174930.45 10700.883 4001700 4001700 347982.4 142807.9 1.3823791 278.26328 4647.5289 2283.2437 0 0 274914.81 -74235.029 -383.2647 -382498.94 -174888.38 10597.882 4001800 4001800 347692.87 142807.9 1.3823791 275.65182 4770.8246 2310.6255 0 0 274706.57 -74186.304 -383.2647 -382501.23 -174899.52 10498.423 4001900 4001900 347745.14 142807.9 1.3823791 272.24474 4776.3056 2295.0917 0 0 274857.81 -74260.904 -383.2647 -382481.87 -174813.56 10368.661 4002000 4002000 348095.57 142807.9 1.3823791 278.60447 4723.2933 2365.3474 0 0 274874.43 -74291.142 -383.2647 -382514.96 -174843.03 10610.877 4002100 4002100 347561.26 142807.9 1.3823791 278.53123 4786.0452 2362.5754 0 0 274686.44 -74115.681 -383.2647 -382495.29 -174775.92 10608.088 4002200 4002200 348317.94 142807.9 1.3823791 276.00889 4717.4863 2292.9084 0 0 274751.05 -74020.844 -383.2647 -382490.11 -174749.51 10512.022 4002300 4002300 347714.59 142807.9 1.3823791 274.20726 4809.2986 2374.8056 0 0 274856.49 -74325.181 -383.2647 -382498.51 -174783.1 10443.406 4002400 4002400 347987.48 142807.9 1.3823791 276.08263 4750.5681 2314.368 0 0 274721.31 -74185.146 -383.2647 -382503.08 -174901.98 10514.83 4002500 4002500 347136.53 142807.9 1.3823791 276.51403 4913.3221 2323.7208 0 0 274772.52 -74338.532 -383.2647 -382509.87 -174838.83 10531.261 4002600 4002600 347362.71 142807.9 1.3823791 279.23858 4868.3146 2349.3689 0 0 274632.32 -74125.895 -383.2647 -382495.7 -174771.59 10635.028 4002700 4002700 347240.26 142807.9 1.3823791 278.63477 4906.7067 2345.0713 0 0 274621.67 -74145.818 -383.2647 -382493.78 -174766.15 10612.031 4002800 4002800 347362.8 142807.9 1.3823791 276.92147 4915.648 2306.6031 0 0 274625.72 -74150.189 -383.2647 -382487.99 -174790.21 10546.778 4002900 4002900 347616.16 142807.9 1.3823791 275.37537 4889.7463 2298.9279 0 0 274512.35 -74012.824 -383.2647 -382501.29 -174813.1 10487.894 4003000 4003000 346891.35 142807.9 1.3823791 274.11357 4868.0115 2296.4224 0 0 274505.79 -74050.868 -383.2647 -382502.51 -174883.15 10439.837 4003100 4003100 347366.12 142807.9 1.3823791 273.84908 4945.5802 2275.5116 0 0 274661.81 -74294.323 -383.2647 -382497.46 -174908.88 10429.764 4003200 4003200 348333.92 142807.9 1.3823791 277.06039 4859.852 2376.5391 0 0 274950.49 -74591.994 -383.2647 -382493.71 -174898.82 10552.069 4003300 4003300 347744.39 142807.9 1.3823791 276.93729 4973.4567 2365.7854 0 0 274775.26 -74430.773 -383.2647 -382502.43 -174818.7 10547.381 4003400 4003400 347952.84 142807.9 1.3823791 277.8315 4817.4408 2316.6915 0 0 274643.68 -74116.671 -383.2647 -382480.4 -174819.26 10581.438 4003500 4003500 347329.09 142807.9 1.3823791 278.10482 5049.5205 2358.6399 0 0 274750.31 -74543.915 -383.2647 -382488.23 -174873.68 10591.847 4003600 4003600 347493.61 142807.9 1.3823791 275.26378 4984.966 2283.8546 0 0 274805.54 -74564.801 -383.2647 -382494.5 -174984.94 10483.644 4003700 4003700 347398.53 142807.9 1.3823791 274.66697 4989.7067 2307.8067 0 0 274820.72 -74609.175 -383.2647 -382499.67 -174990.61 10460.914 4003800 4003800 347445 142807.9 1.3823791 274.99841 5021.8859 2407.1849 0 0 274660.11 -74472.06 -383.2647 -382506.56 -174889.45 10473.537 4003900 4003900 348023.49 142807.9 1.3823791 277.14117 4992.0332 2308.5422 0 0 275050.55 -74739.613 -383.2647 -382489.23 -174877.72 10555.146 4004000 4004000 347354.4 142807.9 1.3823791 276.86577 4982.011 2329.7358 0 0 274771 -74456.24 -383.2647 -382488.48 -174861.97 10544.657 4004100 4004100 347233.8 142807.9 1.3823791 277.58695 5084.8928 2317.9682 0 0 274816.5 -74672.46 -383.2647 -382507.32 -174960.41 10572.124 4004200 4004200 347422.4 142807.9 1.3823791 272.97484 4981.4141 2303.158 0 0 274693.97 -74459.155 -383.2647 -382496.5 -174977.11 10396.468 4004300 4004300 347106.58 142807.9 1.3823791 272.63407 5033.5503 2315.0242 0 0 274757.27 -74623.903 -383.2647 -382491.93 -175009.99 10383.489 4004400 4004400 347758.97 142807.9 1.3823791 276.77254 4976.2166 2320.3195 0 0 274735.81 -74572.972 -383.2647 -382502.69 -175043.32 10541.106 4004500 4004500 347365.8 142807.9 1.3823791 273.99459 5098.2999 2324.8482 0 0 274914.21 -74699.139 -383.2647 -382486.54 -174848.32 10435.306 4004600 4004600 347279.31 142807.9 1.3823791 277.35138 5181.7468 2331.113 0 0 274906 -74811.35 -383.2647 -382487.19 -174879.69 10563.152 4004700 4004700 347927.86 142807.9 1.3823791 273.82315 5012.4309 2334.9961 0 0 274896.91 -74509.874 -383.2647 -382482.75 -174748.28 10428.776 4004800 4004800 347169.27 142807.9 1.3823791 276.03287 5145.8143 2313.5136 0 0 274595.8 -74444.669 -383.2647 -382484.24 -174873.78 10512.936 4004900 4004900 347556.71 142807.9 1.3823791 272.23553 5066.0454 2315.9256 0 0 274927.48 -74702.407 -383.2647 -382492.23 -174885.19 10368.311 4005000 4005000 347792.09 142807.9 1.3823791 272.18319 5026.564 2319.8345 0 0 274838.07 -74582.017 -383.2647 -382493.98 -174891.53 10366.317 4005100 4005100 347483.43 142807.9 1.3823791 276.45623 5122.8323 2341.6107 0 0 274968.62 -74857.659 -383.2647 -382488.88 -174913.48 10529.059 4005200 4005200 347364.36 142807.9 1.3823791 277.38941 5117.2485 2329.2398 0 0 274881.68 -74753.422 -383.2647 -382479.23 -174904.49 10564.601 4005300 4005300 346843.55 142807.9 1.3823791 274.77145 5119.397 2295.3075 0 0 274602.06 -74354.949 -383.2647 -382483.25 -174821.43 10464.893 4005400 4005400 347424.21 142807.9 1.3823791 274.69557 5098.0282 2447.6495 0 0 274810.85 -74654.919 -383.2647 -382490.79 -174789.17 10462.003 4005500 4005500 347593.25 142807.9 1.3823791 277.92248 4953.8214 2251.2896 0 0 274721.08 -74324.907 -383.2647 -382483.64 -174882.35 10584.903 4005600 4005600 347533.46 142807.9 1.3823791 277.54242 5050.7475 2326.8119 0 0 274694.48 -74434.752 -383.2647 -382488.76 -174851.47 10570.428 4005700 4005700 347670.93 142807.9 1.3823791 278.07742 5088.231 2358.7001 0 0 274925.39 -74808.97 -383.2647 -382497.7 -174934.35 10590.804 4005800 4005800 347048.84 142807.9 1.3823791 275.52614 5218.9574 2322.298 0 0 274856.92 -74789.952 -383.2647 -382501.67 -174893.44 10493.636 4005900 4005900 347583.95 142807.9 1.3823791 277.13937 5159.2522 2350.811 0 0 274992.49 -74956.436 -383.2647 -382492.42 -174946.3 10555.078 4006000 4006000 347414.82 142807.9 1.3823791 276.77417 5156.6697 2297.6327 0 0 275114.64 -74978.999 -383.2647 -382498.73 -174908.78 10541.169 4006100 4006100 347447.96 142807.9 1.3823791 277.63644 5204.4654 2299.8102 0 0 274997.63 -74878.689 -383.2647 -382490.15 -174866.93 10574.009 4006200 4006200 347678.08 142807.9 1.3823791 277.86231 5029.9138 2428.0903 0 0 274727.48 -74553.32 -383.2647 -382491.87 -174859.71 10582.611 4006300 4006300 347994.03 142807.9 1.3823791 275.32552 5058.89 2367.5695 0 0 275107.07 -74941.741 -383.2647 -382480.04 -174888.25 10485.996 4006400 4006400 347826.86 142807.9 1.3823791 272.59365 5030.7909 2353.5087 0 0 275124.37 -74930.551 -383.2647 -382493.53 -174915.41 10381.95 4006500 4006500 348006.62 142807.9 1.3823791 277.2234 5003.299 2371.2983 0 0 274940.97 -74880.34 -383.2647 -382483.81 -175048.58 10558.278 4006600 4006600 347011