#------------------------------------------------------------------------------- # 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 7 7 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 7 7 0 3.6 0 3.6 fix ad3 subset_Layer1 ave/time 1 200000 200000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 all adf 100 5 7 7 0 3.0 0 3.0 fix ad4 subset_Layer1 ave/time 1 200000 200000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 all adf 100 1 7 7 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 9 7 7 0 4.9 0 4.9 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) = 0.25577968 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035412458 estimated relative force accuracy = 1.0664357e-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 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 | 17.08 | 18.19 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 19822.203 138878.49 1.4411859 217.68936 32.547097 52.710809 0 0 36150.473 -63526.79 -317.08001 -295433.15 -322724.21 6640.0978 4000100 4000100 432.38147 138878.49 1.4411859 276.8724 3637.5446 1575.6743 0 0 37970.084 -71969.494 -317.08001 -295509.51 -324295.7 8445.3362 4000200 4000200 -1091.6751 138878.49 1.4411859 288.47025 3966.9407 2149.9214 0 0 38010.563 -72843.342 -317.08001 -295493.38 -324209.3 8799.1009 4000300 4000300 -884.24763 138878.49 1.4411859 290.68391 3919.0586 1879.6208 0 0 37777.55 -71954.896 -317.08001 -295483.09 -323861.75 8866.6235 4000400 4000400 -1137.8119 138878.49 1.4411859 296.46469 4127.1147 2079.4349 0 0 37811.664 -72201.008 -317.08001 -295492.99 -323675.79 9042.9527 4000500 4000500 -757.55159 138878.49 1.4411859 299.98739 4069.2308 1981.0791 0 0 37793.481 -71922.782 -317.08001 -295494.81 -323573.8 9150.4041 4000600 4000600 -644.36989 138878.49 1.4411859 300.62873 4082.7401 1963.6735 0 0 38060.092 -72199.4 -317.08001 -295469.36 -323562.25 9169.9666 4000700 4000700 -663.62508 138878.49 1.4411859 298.10028 4082.3555 1894.4042 0 0 37972.085 -72038.887 -317.08001 -295478.66 -323568.71 9092.8422 4000800 4000800 -363.40265 138878.49 1.4411859 296.67774 4042.916 1944.694 0 0 37967.554 -72128.451 -317.08001 -295495.87 -323669.16 9049.4512 4000900 4000900 -66.062656 138878.49 1.4411859 297.84589 4063.1804 1912.1418 0 0 38137.419 -72345.084 -317.08001 -295487.84 -323720.18 9085.0828 4001000 4001000 -330.528 138878.49 1.4411859 297.35225 4171.845 1877.641 0 0 38073.98 -72276.405 -317.08001 -295483.36 -323636.29 9070.0253 4001100 4001100 -832.42765 138878.49 1.4411859 298.87644 4278.4176 2051.1486 0 0 38221.131 -72699.048 -317.08001 -295478.17 -323626.52 9116.5171 4001200 4001200 -836.68208 138878.49 1.4411859 299.35361 4381.0591 2010.8027 0 0 38159.98 -72724.178 -317.08001 -295481.2 -323653.53 9131.0721 4001300 4001300 -799.23083 138878.49 1.4411859 294.76207 4275.0874 1976.4975 0 0 38054.802 -72423.643 -317.08001 -295467.92 -323585.18 8991.018 4001400 4001400 -292.27003 138878.49 1.4411859 296.59239 4274.2689 1966.4168 0 0 38231.679 -72634.57 -317.08001 -295479.59 -323641.79 9046.8476 4001500 4001500 -494.22441 138878.49 1.4411859 296.88783 4216.4689 1968.2878 0 0 37993.685 -72342.526 -317.08001 -295473.09 -323637.17 9055.8596 4001600 4001600 -457.95882 138878.49 1.4411859 302.62742 4328.6065 2005.057 0 0 38216.531 -72841.544 -317.08001 -295494.22 -323785.56 9230.9319 4001700 4001700 -785.91804 138878.49 1.4411859 293.83828 4396.5494 2063.2278 0 0 38122.969 -72694.481 -317.08001 -295493.81 -323605.54 8962.8401 4001800 4001800 -412.28424 138878.49 1.4411859 296.55181 4331.3331 1950.0694 0 0 38126.211 -72682.042 -317.08001 -295483.99 -323758.41 9045.6099 4001900 4001900 -947.30977 138878.49 1.4411859 298.59435 4381.4131 1973.5449 0 0 38246.446 -72934.545 -317.08001 -295488.95 -323822.09 9107.9129 4002000 4002000 -477.69833 138878.49 1.4411859 302.69675 4407.3153 2090.8452 0 0 38325.111 -73159.18 -317.08001 -295488.28 -323824.19 9233.0468 4002100 4002100 -879.73618 138878.49 1.4411859 299.90258 4502.7476 1997.2304 0 0 38272.339 -72934.457 -317.08001 -295496.66 -323658.8 9147.8171 4002200 4002200 -1027.6911 138878.49 1.4411859 299.59463 4482.4508 1978.7831 0 0 38068.173 -72730.648 -317.08001 -295479.52 -323680.76 9138.4239 4002300 4002300 -900.36835 138878.49 1.4411859 297.82569 4555.7514 1967.644 0 0 38443.18 -73309.021 -317.08001 -295488.09 -323830.53 9084.4666 4002400 4002400 -997.60917 138878.49 1.4411859 298.38352 4512.3556 2039.0009 0 0 38132.598 -73077.148 -317.08001 -295496.78 -323889.97 9101.482 4002500 4002500 -952.81386 138878.49 1.4411859 296.19465 4467.9807 1995.3027 0 0 38076.229 -72860.316 -317.08001 -295484.73 -323805.53 9034.7157 4002600 4002600 -471.423 138878.49 1.4411859 301.04593 4551.1461 1967.5372 0 0 38270.66 -73117.391 -317.08001 -295481.62 -323809.67 9182.6924 4002700 4002700 -171.89104 138878.49 1.4411859 302.8428 4550.8427 1935.6901 0 0 38531.368 -73390.939 -317.08001 -295491.11 -323864.15 9237.5016 4002800 4002800 -501.41737 138878.49 1.4411859 298.69423 4526.9252 1968.4397 0 0 38291 -73142.406 -317.08001 -295499.02 -323855.06 9110.9595 4002900 4002900 -1243.0215 138878.49 1.4411859 300.79411 4558.3105 1913.8226 0 0 38044.017 -72993.297 -317.08001 -295485.86 -323963 9175.0111 4003000 4003000 -785.27174 138878.49 1.4411859 296.06032 4499.442 2013.4543 0 0 38241.345 -73176.937 -317.08001 -295488.92 -323911.61 9030.6182 4003100 4003100 -981.66957 138878.49 1.4411859 296.66143 4599.9098 2029.2778 0 0 38418.403 -73537.176 -317.08001 -295483.06 -323972.64 9048.9537 4003200 4003200 -839.21128 138878.49 1.4411859 298.0449 4512.5441 2011.9528 0 0 38222.073 -73291.843 -317.08001 -295471.94 -324017.21 9091.153 4003300 4003300 -653.39049 138878.49 1.4411859 300.06648 4553.2635 1923.4549 0 0 38217.786 -73126.668 -317.08001 -295491.99 -323924.15 9152.8166 4003400 4003400 -1403.5944 138878.49 1.4411859 297.71419 4806.5863 1989.9511 0 0 38306.538 -73383.963 -317.08001 -295488.63 -323769.52 9081.0654 4003500 4003500 -1132.451 138878.49 1.4411859 300.66511 4604.5512 2031.3498 0 0 37923.426 -72966.992 -317.08001 -295485.2 -323892.87 9171.0763 4003600 4003600 -1608.3482 138878.49 1.4411859 294.31287 4597.5822 2008.573 0 0 37783.958 -72744.071 -317.08001 -295492.91 -323846.87 8977.3164 4003700 4003700 -681.95504 138878.49 1.4411859 297.28038 4592.0766 2059.1348 0 0 38256.488 -73366.128 -317.08001 -295492.5 -323950.93 9067.8331 4003800 4003800 -382.09377 138878.49 1.4411859 298.06774 4554.4044 2036.7566 0 0 38234.223 -73240.405 -317.08001 -295480.99 -323896.01 9091.8497 4003900 4003900 -1184.2832 138878.49 1.4411859 298.79287 4752.4308 2062.8251 0 0 38303.694 -73356.708 -317.08001 -295484.82 -323722.58 9113.9681 4004000 4004000 -1230.3541 138878.49 1.4411859 301.88771 4806.9195 2109.3603 0 0 38197.403 -73466.043 -317.08001 -295484.32 -323836.68 9208.3688 4004100 4004100 -988.67703 138878.49 1.4411859 300.41477 4720.9722 1964.4294 0 0 38393.693 -73580.913 -317.08001 -295478.77 -323980.59 9163.4403 4004200 4004200 -214.60553 138878.49 1.4411859 295.81461 4572.5607 2057.7686 0 0 38474.428 -73537.807 -317.08001 -295480.01 -323913.06 9023.1233 4004300 4004300 -780.91935 138878.49 1.4411859 298.57751 4653.3384 2036.4064 0 0 38341.929 -73541.269 -317.08001 -295487.88 -323997.47 9107.399 4004400 4004400 -551.68413 138878.49 1.4411859 298.26356 4719.7924 1972.9468 0 0 38574.766 -73667.439 -317.08001 -295486.86 -323886.79 9097.8228 4004500 4004500 -857.8649 138878.49 1.4411859 300.09293 4723.4932 2037.1183 0 0 38230.325 -73345.719 -317.08001 -295482.46 -323837.24 9153.6233 4004600 4004600 -868.33857 138878.49 1.4411859 301.64826 4659.6763 2012.7867 0 0 38143.16 -73231.124 -317.08001 -295490.97 -323906.47 9201.0652 4004700 4004700 -791.5025 138878.49 1.4411859 298.0993 4650.2755 1956.5305 0 0 38313.48 -73419.975 -317.08001 -295492.6 -323992.29 9092.8123 4004800 4004800 -1123.0901 138878.49 1.4411859 296.4663 4669.6221 2114.3304 0 0 38303.005 -73572.5 -317.08001 -295488.76 -323974.3 9043.0017 4004900 4004900 -1207.7678 138878.49 1.4411859 298.99106 4758.9745 2010.0452 0 0 38348.809 -73637.139 -317.08001 -295489.88 -324009.19 9120.0133 4005000 4005000 -794.9634 138878.49 1.4411859 297.87681 4773.3144 2029.5372 0 0 38313.539 -73508.335 -317.08001 -295489.88 -323881.82 9086.0258 4005100 4005100 -1777.4769 138878.49 1.4411859 298.22799 4805.6004 2030.2726 0 0 38121.415 -73249.436 -317.08001 -295483.75 -323775.9 9096.7378 4005200 4005200 -1088.4871 138878.49 1.4411859 301.52049 4711.8491 2003.8538 0 0 38265.09 -73323.325 -317.08001 -295496.1 -323838.64 9197.1677 4005300 4005300 -1221.2687 138878.49 1.4411859 296.67118 4769.7745 2083.6495 0 0 38195.876 -73375.005 -317.08001 -295490.58 -323816.28 9049.2509 4005400 4005400 -1229.9446 138878.49 1.4411859 299.20772 4643.0721 1989.1552 0 0 37936.136 -73094.047 -317.08001 -295500.31 -324025.99 9126.622 4005500 4005500 -1291.6388 138878.49 1.4411859 296.42468 4783.9598 2120.3148 0 0 38185.891 -73537.488 -317.08001 -295495.6 -323942.93 9041.732 4005600 4005600 -991.04993 138878.49 1.4411859 299.56691 4603.013 1970.1502 0 0 37996.278 -73082.48 -317.08001 -295467.61 -323980.65 9137.5785 4005700 4005700 -1206.2359 138878.49 1.4411859 303.09666 4728.1525 1981.626 0 0 38164.682 -73318.055 -317.08001 -295494.1 -323937.7 9245.2449 4005800 4005800 -1151.4582 138878.49 1.4411859 299.14228 4840.0415 1987.1761 0 0 38302.624 -73464.996 -317.08001 -295495.15 -323830.3 9124.6261 4005900 4005900 -1337.1369 138878.49 1.4411859 296.66089 4819.0469 2014.5196 0 0 38274.241 -73568.413 -317.08001 -295492.28 -323952.88 9048.9373 4006000 4006000 -972.66632 138878.49 1.4411859 297.2766 4689.2707 2029.8269 0 0 38303.846 -73565.12 -317.08001 -295487.2 -324029.38 9067.7178 4006100 4006100 -1248.8018 138878.49 1.4411859 297.2031 4774.8415 1947.9278 0 0 38304.313 -73564.18 -317.08001 -295487.25 -324024.34 9065.476 4006200 4006200 -410.39294 138878.49 1.4411859 296.66159 4615.9162 2081.9211 0 0 38230.653 -73433.548 -317.08001 -295483.7 -323988.76 9048.9584 4006300 4006300 -1701.656 138878.49 1.4411859 298.38268 4853.0506 1995.4296 0 0 38111.65 -73430.776 -317.08001 -295478.68 -323949.32 9101.4562 4006400 4006400 -950.06619 138878.49 1.4411859 300.51349 4850.3971 2030.8714 0 0 38604.838 -73914.328 -317.08001 -295493.48 -323921.71 9166.4516 4006500 4006500 -1620.4397 138878.49 1.4411859 303.97075 4793.2348 2055.401 0 0 38148.146 -73514.607 -317.08001 -295485.92 -324003.74 9271.907 4006600 4006600 -1417.818 138878.49 1.4411859 296.96405 4842.4949 2029.0335 0 0 38253.266 -73628.899 -317.08001 -295484.11 -323988.22 9058.1843 4006700 4006700 -658.23101 138878.49 1.4411859 297.67971 4810.2534 2063.9409 0 0 38547.217 -74023.106 -317.08001 -295471.02 -324072.71 9080.0137 4006800 4006800 -1090.7146 138878.49 1.4411859 296.52277 4820.5615 2121.349 0 0 38589.68 -74111.457 -317.08001 -295502.39 -324082.26 9044.724 4006900 4006900 -752.1379 138878.49 1.4411859 298.43567 4691.6183 1996.5705 0 0 38380.334 -73686.778 -317.08001 -295475.02 -324093.28 9103.0725 4007000 4007000 -1011.612 138878.49 1.4411859 300.49083 4813.0233 2010.9915 0 0 38299.732 -73629.211 -317.08001 -295482.15 -323987.62 9165.7603 4007100 4007100 -743.64383 138878.49 1.4411859 300.26976 4708.8062 2055.5657 0 0 38390.856 -73663.608 -317.08001 -295499.12 -324007.5 9159.0173 4007200 4007200 -946.02711 138878.49 1.4411859 300.29789 4828.4878 2055.1896 0 0 38556.693 -74034.308 -317.08001 -295495.24 -324089.18 9159.8752 4007300 4007300 -792.22818 138878.49 1.4411859 297.27115 4735.5334 2031.9196 0 0 38338.753 -73655.354 -317.08001 -295491.23 -324040.38 9067.5515 4007400 4007400 -1310.1759 138878.49 1.4411859 295.75825 4782.9182 1974.0086 0 0 38208.707 -73468.594 -317.08001 -295492.47 -323995.43 9021.4041 4007500 4007500 -1152.7147 138878.49 1.4411859 297.02332 4816.6063 2048.2798 0 0 38179.236 -73530.554 -317.08001 -295483.78 -323970.21 9059.9921 4007600 4007600 -618.92426 138878.49 1.4411859 303.51605 4782.7416 2018.9398 0 0 38260.585 -73595.817 -317.08001 -295502.36 -324035.92 9258.0376 4007700 4007700 -1070.1725 138878.49 1.4411859 300.99162 4918.233 2057.2515 0 0 38440.221 -73789.294 -317.08001 -295477.34 -323850.93 9181.0358 4007800 4007800 -526.62933 138878.49 1.4411859 299.9962 4777.4743 2041.9134 0 0 38575.87 -73906.44 -317.08001 -295486.94 -323998.13 9150.6728 4007900 4007900 -1136.8941 138878.49 1.4411859 297.52292 4878.7986 2022.1848 0 0 38424.369 -73878.274 -317.08001 -295480.45 -324033.37 9075.2314 4008000 4008000 -978.62164 138878.49 1.4411859 295.48384 4755.1908 2129.7516 0 0 38328.923 -73792.226 -317.08001 -295478.13 -324056.49 9013.034 4008100 4008100 -1061.6663 138878.49 1.4411859 296.23116 4801.2771 2064.1997 0 0 38314.338 -73735.473 -317.08001 -295490.71 -324046.37 9035.8292 4008200 4008200 -552.02528 138878.49 1.4411859 300.92907 4784.7104 2028.0528 0 0 38507.851 -73893.827 -317.08001 -295494.69 -324067.9 9179.128 4008300 4008300 -1339.4275 138878.49 1.4411859 304.26156 4912.7485 2038.2198 0 0 38446.545 -74011.773 -317.08001 -295490.23 -324104.49 9280.7775 4008400 4008400 -610.77281 138878.49 1.4411859 299.13652 4670.3693 2027.5328 0 0 38172.619 -73474.803 -317.08001 -295490.1 -324094.39 9124.4504 4008500 4008500 -1664.646 138878.49 1.4411859 298.13076 4855.4231 2022.3761 0 0 38299.18 -73869.019 -317.08001 -295491.72 -324183.76 9093.7719 4008600 4008600 -1416.7782 138878.49 1.4411859 297.37875 4889.0584 2010.7913 0 0 38264.6 -73778.232 -317.08001 -295487.07 -324100.85 9070.8337 4008700 4008700 -1756.5124 138878.49 1.4411859 297.56665 4976.7881 1978.4358 0 0 38372.104 -73853.211 -317.08001 -295491.51 -324017.39 9076.5651 4008800 4008800 -729.40739 138878.49 1.4411859 298.79309 4804.1527 2014.5052 0 0 38443.378 -73783.002 -317.08001 -295487.9 -324008.86 9113.975 4008900 4008900 -1069.0756 138878.49 1.4411859 296.18922 4843.7041 2003.0285 0 0 38391.862 -73775.913 -317.08001 -295491.23 -324028.55 9034.5499 4009000 4009000 -1115.4965 138878.49 1.4411859 297.4063 4779.6058 2047.6425 0 0 38357.273 -73927.217 -317.08001 -295481.9 -324224.6 9071.6742 4009100 4009100 -729.39956 138878.49 1.4411859 295.45448 4788.4846 2059.8416 0 0 38338.161 -73857.102 -317.08001 -295487.08 -324157.7 9012.1384 4009200 4009200 -1579.6822 138878.49 1.4411859 295.3218 4896.1424 2078.3591 0 0 38266.403 -73784.071 -317.08001 -295482.17 -324025.34 9008.0914 4009300 4009300 -1870.2039 138878.49 1.4411859 299.88211 4906.3865 2039.2754 0 0 37905.847 -73439.837 -317.08001 -295480.13 -324068.46 9147.193 4009400 4009400 -1088.7915 138878.49 1.4411859 299.43006 4844.9473 1987.3929 0 0 38240.901 -73636.006 -317.08001 -295495.79 -324058.55 9133.4042 4009500 4009500 -1747.6579 138878.49 1.4411859 297.12137 4978.1754 1989.3674 0 0 38355.173 -73889.559 -317.08001 -295479.67 -324046.52 9062.9831 4009600 4009600 -653.18131 138878.49 1.4411859 296.98386 4790.5008 2015.0091 0 0 38421.675 -73896.691 -317.08001 -295502.33 -324171.83 9058.7885 4009700 4009700 -1083.5838 138878.49 1.4411859 296.28703 4762.2608 2076.2475 0 0 38214.336 -73746.734 -317.08001 -295485.63 -324179.52 9037.5334 4009800 4009800 -991.81944 138878.49 1.4411859 298.96796 4740.8066 2031.5641 0 0 38397.135 -73796.802 -317.08001 -295492.46 -324119.75 9119.3089 4009900 4009900 -1371.1555 138878.49 1.4411859 296.67254 4914.5256 2011.9354 0 0 38237.08 -73648.451 -317.08001 -295493.97 -323978.88 9049.2924 4010000 4010000 -1527.4349 138878.49 1.4411859 301.58892 4945.3686 2031.9953 0 0 38593.434 -74202.63 -317.08001 -295492.26 -324124.1 9199.255 4010100 4010100 -1600.7503 138878.49 1.4411859 298.92981 5029.0908 2042.2379 0 0 38493.997 -74165.844 -317.08001 -295486.31 -324086.83 9118.1451 4010200 4010200 -1020.5459 138878.49 1.4411859 295.42522 4930.4419 2016.0043 0 0 38442.566 -73971.786 -317.08001 -295499.88 -324082.65 9011.246 4010300 4010300 -1332.1311 138878.49 1.4411859 296.14426 4922.6928 2038.8433 0 0 38305.059 -73969.76 -317.08001 -295480.97 -324184.14 9033.1785 4010400 4010400 -781.45112 138878.49 1.4411859 299.43928 4750.9761 2011.0604 0 0 38265.859 -73719.866 -317.08001 -295489.18 -324181.15 9133.6855 4010500 4010500 -795.00953 138878.49 1.4411859 299.0072 4857.7153 2052.9023 0 0 38562.221 -73981.122 -317.08001 -295488.88 -323997.17 9120.5057 4010600 4010600