#------------------------------------------------------------------------------- # 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 = 21978 9600 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) = 17.98 | 21.45 | 30.69 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 367888.52 142807.9 1.3823791 211.93231 265.70241 359.22107 0 0 273019.93 -64891.384 -383.2647 -382443.64 -173690.18 8071.6137 4000100 4000100 348777.29 142807.9 1.3823791 261.01407 3958.6856 1974.2786 0 0 274589.55 -73322.112 -383.2647 -382523.62 -175323.21 9940.9322 4000200 4000200 347069.14 142807.9 1.3823791 264.82225 4321.0892 2491.6379 0 0 274520.95 -73855.861 -383.2647 -382507.29 -175029.47 10085.97 4000300 4000300 347117.56 142807.9 1.3823791 270.73541 4310.117 2194.3029 0 0 274538.1 -73397.052 -383.2647 -382470.38 -174824.91 10311.177 4000400 4000400 348085.34 142807.9 1.3823791 275.30962 4352.1034 2395.954 0 0 275001.79 -73914.975 -383.2647 -382507.61 -174672.73 10485.39 4000500 4000500 347920.36 142807.9 1.3823791 279.30799 4451.2255 2195.3591 0 0 274910.19 -73645.746 -383.2647 -382504.9 -174593.87 10637.671 4000600 4000600 347999.39 142807.9 1.3823791 276.41663 4410.3396 2179.6077 0 0 275013.15 -73585.376 -383.2647 -382484.23 -174466.5 10527.551 4000700 4000700 347877.1 142807.9 1.3823791 274.34282 4430.9025 2338.3217 0 0 274918.01 -73741.54 -383.2647 -382491.69 -174546 10448.569 4000800 4000800 347568.8 142807.9 1.3823791 273.47785 4595.2097 2198.5083 0 0 275111.28 -74079.409 -383.2647 -382501.52 -174675.93 10415.625 4000900 4000900 347939.87 142807.9 1.3823791 273.79436 4457.5057 2220.0089 0 0 274842.97 -73785.178 -383.2647 -382490.28 -174754.98 10427.68 4001000 4001000 348235.84 142807.9 1.3823791 275.18968 4454.9325 2385.2801 0 0 274905.32 -73988.477 -383.2647 -382491.73 -174734.67 10480.822 4001100 4001100 347958.51 142807.9 1.3823791 274.5816 4584.1532 2285.3379 0 0 274992.79 -73960.177 -383.2647 -382486.05 -174583.95 10457.663 4001200 4001200 347872.66 142807.9 1.3823791 278.07543 4540.2944 2177.5155 0 0 274889.22 -73744.867 -383.2647 -382482.16 -174619.99 10590.728 4001300 4001300 347988.86 142807.9 1.3823791 275.23105 4611.965 2251.0102 0 0 275195.05 -74101.412 -383.2647 -382502.18 -174545.57 10482.397 4001400 4001400 347913.29 142807.9 1.3823791 274.06401 4592.2932 2191.4855 0 0 275047.96 -73969.196 -383.2647 -382504.66 -174642.12 10437.95 4001500 4001500 347468.87 142807.9 1.3823791 275.47846 4609.7569 2296.5544 0 0 274991.4 -74195.913 -383.2647 -382493.96 -174792.16 10491.82 4001600 4001600 348035.56 142807.9 1.3823791 271.53709 4632.3175 2351.0746 0 0 275010.7 -74168.89 -383.2647 -382498.07 -174672.86 10341.71 4001700 4001700 347432.13 142807.9 1.3823791 275.43037 4659.5051 2314.027 0 0 274824.14 -73983.446 -383.2647 -382485.61 -174671.38 10489.989 4001800 4001800 347690.37 142807.9 1.3823791 278.00418 4687.7534 2349.2682 0 0 274901.19 -74139.487 -383.2647 -382483.36 -174684.63 10588.014 4001900 4001900 347404.21 142807.9 1.3823791 276.24392 4724.9164 2256.7469 0 0 274825.14 -73967.216 -383.2647 -382505.18 -174665.6 10520.974 4002000 4002000 348169.76 142807.9 1.3823791 276.43605 4624.5544 2331.0661 0 0 274945.46 -74117.043 -383.2647 -382501.46 -174717.42 10528.291 4002100 4002100 347872.79 142807.9 1.3823791 276.36064 4737.301 2296.0854 0 0 275166 -74480.988 -383.2647 -382490.07 -174771.67 10525.419 4002200 4002200 347948.93 142807.9 1.3823791 276.87835 4777.4316 2252.3905 0 0 275153.88 -74572.738 -383.2647 -382501.07 -174890.1 10545.136 4002300 4002300 348074.78 142807.9 1.3823791 276.60086 4784.0701 2256.3757 0 0 275305.32 -74748.738 -383.2647 -382503.19 -174906.16 10534.568 4002400 4002400 348126.88 142807.9 1.3823791 276.63593 4768.9858 2307.9115 0 0 275462.27 -74873.852 -383.2647 -382490.43 -174825.11 10535.904 4002500 4002500 348041.84 142807.9 1.3823791 275.48199 4705.8583 2259.9717 0 0 275213.06 -74327.936 -383.2647 -382487.11 -174636.16 10491.955 4002600 4002600 347780.66 142807.9 1.3823791 277.49781 4825.8999 2335.5182 0 0 275328.55 -74700.619 -383.2647 -382492.42 -174703.06 10568.729 4002700 4002700 347852.2 142807.9 1.3823791 275.37347 4851.41 2299.4986 0 0 275132.99 -74495.115 -383.2647 -382516.21 -174727.43 10487.822 4002800 4002800 348079.42 142807.9 1.3823791 275.10618 4862.547 2380.826 0 0 275308.7 -74819.684 -383.2647 -382499.2 -174766.8 10477.642 4002900 4002900 347404.1 142807.9 1.3823791 274.82048 4890.1574 2306.6768 0 0 275018.85 -74526.427 -383.2647 -382482.8 -174793.54 10466.761 4003000 4003000 347326.95 142807.9 1.3823791 276.82615 4821.0279 2326.5108 0 0 274933.37 -74502.248 -383.2647 -382489.1 -174910.43 10543.148 4003100 4003100 347841.8 142807.9 1.3823791 274.34925 4849.4635 2345.758 0 0 275194.3 -74764.513 -383.2647 -382511.5 -174886.49 10448.813 4003200 4003200 348098.5 142807.9 1.3823791 275.89154 4745.9619 2304.313 0 0 275208.34 -74809.976 -383.2647 -382500.83 -175052.19 10507.553 4003300 4003300 347236.71 142807.9 1.3823791 272.32747 4906.473 2349.2893 0 0 275095.31 -74790.729 -383.2647 -382494.81 -174934.47 10371.812 4003400 4003400 347895.03 142807.9 1.3823791 273.96457 4931.6442 2338.7763 0 0 275286.45 -74856.647 -383.2647 -382513.74 -174813.51 10434.163 4003500 4003500 347656.78 142807.9 1.3823791 277.9174 4911.3762 2286.2255 0 0 275243.85 -74806.904 -383.2647 -382500.74 -174866.19 10584.709 4003600 4003600 347539.39 142807.9 1.3823791 276.75837 4921.3036 2300.5689 0 0 275120.86 -74689.48 -383.2647 -382507.87 -174854.61 10540.567 4003700 4003700 347627.16 142807.9 1.3823791 273.90476 4894.9004 2350.8297 0 0 275084.22 -74664.381 -383.2647 -382511.94 -174846.38 10431.885 4003800 4003800 347654.86 142807.9 1.3823791 274.21608 4854.0023 2309.8811 0 0 275116.96 -74718.668 -383.2647 -382505.56 -174943.38 10443.741 4003900 4003900 347279.65 142807.9 1.3823791 271.96463 4896.2596 2407.01 0 0 275089.85 -74793.395 -383.2647 -382485.06 -174885.34 10357.993 4004000 4004000 347700.01 142807.9 1.3823791 276.19177 4908.2463 2377.5278 0 0 275079.69 -74786.201 -383.2647 -382499 -174919.74 10518.987 4004100 4004100 348035.52 142807.9 1.3823791 274.62257 5055.8898 2346.1691 0 0 275565.06 -75198.018 -383.2647 -382504.93 -174735.83 10459.223 4004200 4004200 348089.73 142807.9 1.3823791 274.89247 4910.0668 2305.4406 0 0 275169.63 -74593.319 -383.2647 -382497.43 -174705.61 10469.502 4004300 4004300 347419.78 142807.9 1.3823791 274.63804 5074.5132 2379.7041 0 0 275249.5 -75002.717 -383.2647 -382495.72 -174794.72 10459.812 4004400 4004400 347749.47 142807.9 1.3823791 275.79395 4895.5763 2271.4645 0 0 275208.64 -74879.194 -383.2647 -382502.49 -175006 10503.836 4004500 4004500 347739.22 142807.9 1.3823791 273.86696 4947.8338 2300.9576 0 0 275298.74 -74987.163 -383.2647 -382497.93 -174937.56 10430.445 4004600 4004600 348225.