#------------------------------------------------------------------------------- # 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 2.8 0 2.8 fix ad1 subset_Layer1 ave/time 1 150000 150000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.3 0 3.3 fix ad2 subset_Layer1 ave/time 1 150000 150000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.6 0 3.6 fix ad3 subset_Layer1 ave/time 1 150000 150000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 3.0 0 3.0 fix ad4 subset_Layer1 ave/time 1 150000 150000 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 150000 150000 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 150000 150000 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 150000 150000 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 150000 150000 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 150000 150000 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 150000 150000 c_myADF10[*] file tmp10.adf mode vector timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 20350 8100 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 16 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) = 18.17 | 20.38 | 21.47 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 3000000 3000000 18459.949 143908.11 1.3942094 217.93572 46.410461 61.832772 0 0 29176.824 -19810.45 -320.88394 -277677.41 -268202.79 6576.8033 3000100 3000100 -710.58046 143908.11 1.3942094 274.58517 3643.9831 1643.2606 0 0 30577.995 -27729.809 -320.88394 -277776.91 -269641.48 8286.3545 3000200 3000200 -1536.3919 143908.11 1.3942094 283.07568 3977.7889 2173.0596 0 0 30968.339 -28750.59 -320.88394 -277771.12 -269402.52 8542.5789 3000300 3000300 -1789.4481 143908.11 1.3942094 288.15712 3999.0004 1893.2797 0 0 30948.422 -28179.585 -320.88394 -277740.38 -269079.26 8695.925 3000400 3000400 -1297.6764 143908.11 1.3942094 293.52995 4152.7665 2135.0825 0 0 31228.868 -28576.559 -320.88394 -277763.61 -268823.45 8858.0648 3000500 3000500 -922.45139 143908.11 1.3942094 302.03255 4064.9531 1947.4349 0 0 31091.232 -28147.851 -320.88394 -277755.42 -268799.65 9114.6539 3000600 3000600 -1862.6759 143908.11 1.3942094 302.45983 4153.1507 1933.1637 0 0 30842.457 -27904.663 -320.88394 -277735.29 -268711.18 9127.5483 3000700 3000700 -1345.5684 143908.11 1.3942094 300.80473 4223.6554 2016.3959 0 0 31159.067 -28327.9 -320.88394 -277741.3 -268670.08 9077.6011 3000800 3000800 -1588.9768 143908.11 1.3942094 296.93262 4146.2141 1943.0387 0 0 31016.805 -28084.54 -320.88394 -277725.19 -268703.67 8960.7496 3000900 3000900 -1560.7161 143908.11 1.3942094 296.06536 4270.2289 2003.1818 0 0 31193.13 -28536.839 -320.88394 -277754.14 -268824.44 8934.578 3001000 3001000 -1857.4808 143908.11 1.3942094 299.87789 4254.8534 1931.5397 0 0 31024.245 -28429.731 -320.88394 -277739.49 -268958.59 9049.6314 3001100 3001100 -1538.3852 143908.11 1.3942094 294.90187 4269.0996 2018.9699 0 0 31175.138 -28517.318 -320.88394 -277738.33 -268792.44 8899.4664 3001200 3001200 -1658.9023 143908.11 1.3942094 304.84842 4334.367 2025.9058 0 0 30982.596 -28609.778 -320.88394 -277743.91 -269010.82 9199.6306 3001300 3001300 -1478.722 143908.11 1.3942094 300.58206 4323.9431 2057.9744 0 0 31174.178 -28732.281 -320.88394 -277725.21 -268901.4 9070.8816 3001400 3001400 -1437.9888 143908.11 1.3942094 295.97587 4310.6232 2010.7428 0 0 31255.166 -28740.004 -320.88394 -277732.06 -268895.53 8931.8772 3001500 3001500 -1544.3739 143908.11 1.3942094 298.76972 4277.226 2048.3655 0 0 31043.652 -28654.654 -320.88394 -277740.27 -269025.68 9016.1893 3001600 3001600 -1916.7078 143908.11 1.3942094 298.30382 4470.8312 1961.6531 0 0 31270.817 -28889.687 -320.88394 -277754.75 -268941.13 9002.1294 3001700 3001700 -1519.2165 143908.11 1.3942094 300.0746 4518.6159 2041.032 0 0 31396.366 -29130.014 -320.88394 -277727.49 -268901.49 9055.5677 3001800 3001800 -1219.4955 143908.11 1.3942094 299.93096 4452.9911 2005.4193 0 0 31347.567 -29010.758 -320.88394 -277731.68 -268936.46 9051.2328 3001900 3001900 -1706.4623 143908.11 1.3942094 294.8298 4527.6253 1990.8912 0 0 31459.513 -29164.018 -320.88394 -277730.38 -268916.37 8897.2915 3002000 3002000 -1508.3335 143908.11 1.3942094 300.53546 4499.3681 2069.8928 0 0 31435.82 -29359.404 -320.88394 -277740.38 -269094.7 9069.4752 3002100 3002100 -1724.329 143908.11 1.3942094 300.77458 4666.5022 1988.2421 0 0 31606.606 -29640.332 -320.88394 -277746.63 -269125.61 9076.6912 3002200 3002200 -1540.4283 143908.11 1.3942094 296.53435 4596.5956 2013.2804 0 0 31451.237 -29417.121 -320.88394 -277743.01 -269099.02 8948.731 3002300 3002300 -2226.3297 143908.11 1.3942094 295.11043 4658.4596 2015.775 0 0 31351.637 -29428.311 -320.88394 -277739.3 -269141.74 8905.7602 3002400 3002400 -1272.5234 143908.11 1.3942094 295.58729 4642.7738 2021.3813 0 0 31895.711 -29869.91 -320.88394 -277754.96 -269065 8920.1507 3002500 3002500 -2002.7368 143908.11 1.3942094 300.28719 4730.7756 1989.0047 0 0 31341.776 -29347.112 -320.88394 -277747.77 -269033.33 9061.9829 3002600 3002600 -1672.0023 143908.11 1.3942094 297.78449 4794.6979 2086.7869 0 0 31646.382 -29756.964 -320.88394 -277743.4 -268972.5 8986.4572 3002700 3002700 -1597.8945 143908.11 1.3942094 301.73744 4735.0663 2022.3976 0 0 31539.35 -29699.839 -320.88394 -277749.43 -269152.45 9105.7484 3002800 3002800 -1562.3049 143908.11 1.3942094 291.83893 4569.6939 1947.1362 0 0 31395.149 -29151.726 -320.88394 -277743.8 -268983.55 8807.0337 3002900 3002900 -1366.1453 143908.11 1.3942094 296.60077 4596.4946 2156.7169 0 0 31550.405 -29590.14 -320.88394 -277739.92 -269026.44 8950.7353 3003000 3003000 -1235.1685 143908.11 1.3942094 302.68917 4615.6449 2097.3919 0 0 31633.229 -29621.14 -320.88394 -277752.28 -269027.15 9134.4693 3003100 3003100 -1882.6324 143908.11 1.3942094 301.3567 4701.837 2037.593 0 0 31434.299 -29478.563 -320.88394 -277750.21 -269055.04 9094.2584 3003200 3003200 -1863.4552 143908.11 1.3942094 300.25055 4715.8032 2121.0251 0 0 31366.924 -29578.317 -320.88394 -277752.41 -269126.97 9060.8774 3003300 3003300 -2074.9903 143908.11 1.3942094 296.65466 4672.9619 2062.9612 0 0 31336.569 -29439.325 -320.88394 -277748.42 -269115.25 8952.3615 3003400 3003400 -1668.5898 143908.11 1.3942094 295.34521 4593.0246 2073.4974 0 0 31375.228 -29391.431 -320.88394 -277740.59 -269090.27 8912.8455 3003500 3003500 -1750.4189 143908.11 1.3942094 298.68707 4688.5642 2055.9481 0 0 31394.653 -29410.903 -320.88394 -277739.13 -269010.87 9013.6951 3003600 3003600 -849.13258 143908.11 1.3942094 300.55629 4526.3782 2092.756 0 0 31633.599 -29527.02 -320.88394 -277736.52 -269010.81 9070.1038 3003700 3003700 -2068.8677 143908.11 1.3942094 298.47332 4835.0212 2108.309 0 0 31427.626 -29612.961 -320.88394 -277749.69 -268991.7 9007.2445 3003800 3003800 -1919.5036 143908.11 1.3942094 296.07242 4780.2268 2094.1508 0 0 31396.553 -29565.018 -320.88394 -277749.19 -269043.27 8934.791 3003900 3003900 -1492.0273 143908.11 1.3942094 297.40973 4717.6635 2082.8871 0 0 31648.078 -29808.272 -320.88394 -277740.86 -269100.5 8975.148 3004000 3004000 -1241.1783 143908.11 1.3942094 299.53822 4680.5509 2106.2725 0 0 31618.21 -29796.927 -320.88394 -277740.56 -269132.45 9039.3808 3004100 3004100 -2192.0462 143908.11 1.3942094 301.53861 4809.2762 2012.5932 0 0 31325.249 -29523.139 -320.88394 -277764.01 -269140.03 9099.7482 3004200 3004200 -1600.6187 143908.11 1.3942094 299.99459 4677.2209 2032.4961 0 0 31434.403 -29512.33 -320.88394 -277746.14 -269114.35 9053.153 3004300 3004300 -2395.0593 143908.11 1.3942094 298.43707 4904.5039 2027.5887 0 0 31269.914 -29577.156 -320.88394 -277735.88 -269111.03 9006.1507 3004400 3004400 -2202.168 143908.11 1.3942094 299.14396 4852.1495 2044.4169 0 0 31271.428 -29594.016 -320.88394 -277760.85 -269186.87 9027.4829 3004500 3004500 -1845.3807 143908.11 1.3942094 297.94686 4783.6955 2065.796 0 0 31396.58 -29598.974 -320.88394 -277758.69 -269111.59 8991.3571 3004600 3004600 -1714.2507 143908.11 1.3942094 303.17233 4836.4683 2039.0163 0 0 31634.789 -29950.699 -320.88394 -277751.81 -269192.23 9149.05 3004700 3004700 -2117.6738 143908.11 1.3942094 301.97685 4891.7437 1999.3858 0 0 31429.381 -29807.821 -320.88394 -277765.75 -269253.06 9112.973 3004800 3004800 -1497.3088 143908.11 1.3942094 298.47874 4797.2819 2012.3913 0 0 31589.729 -29935.536 -320.88394 -277755.99 -269292.13 9007.4082 3004900 3004900 -1707.7286 143908.11 1.3942094 297.26843 4842.67 1992.9022 0 0 31443.217 -29759.296 -320.88394 -277753.44 -269233.95 8970.8838 3005000 3005000 -1664.6228 143908.11 1.3942094 295.46947 4774.7359 2099.2657 0 0 31426.694 -29679.483 -320.88394 -277754.38 -269133.17 8916.5952 3005100 3005100 -1635.059 143908.11 1.3942094 300.66289 4922.5671 2007.7143 0 0 31689.528 -29971.622 -320.88394 -277751.02 -269102.84 9073.3207 3005200 3005200 -1365.0269 143908.11 1.3942094 301.91032 4921.3917 2047.6273 0 0 31726.738 -30075.352 -320.88394 -277736.1 -269115.7 9110.9655 3005300 3005300 -1427.5846 143908.11 1.3942094 304.90153 4792.5252 2087.9853 0 0 31533.652 -29938.733 -320.88394 -277746.79 -269271.36 9201.2333 3005400 3005400 -1771.2853 143908.11 1.3942094 296.37728 4919.1292 2022.2153 0 0 31618.982 -29927.987 -320.88394 -277752.54 -269120.2 8943.9907 3005500 3005500 -1465.3534 143908.11 1.3942094 299.58042 4839.8995 1996.6368 0 0 31475.074 -29812.005 -320.88394 -277759.55 -269259.95 9040.6544 3005600 3005600 -1589.5449 143908.11 1.3942094 296.63458 4992.0751 2110.9657 0 0 31881.242 -30405.738 -320.88394 -277744.98 -269166.43 8951.7555 3005700 3005700 -1131.0199 143908.11 1.3942094 297.86664 4925.066 2101.6628 0 0 31945.335 -30379.648 -320.88394 -277754.86 -269162.45 8988.9364 3005800 3005800 -1846.7214 143908.11 1.3942094 302.32257 5005.6458 2022.0671 0 0 31765.727 -30192.135 -320.88394 -277728.94 -269127.63 9123.4063 3005900 3005900 -1434.3915 143908.11 1.3942094 302.68924 4988.7709 2073.6656 0 0 31824.424 -30327.32 -320.88394 -277745.77 -269186.23 9134.4714 3006000 3006000 -1560.5048 143908.11 1.3942094 297.89029 4925.3416 2027.8397 0 0 31931.931 -30340.206 -320.88394 -277747.94 -269203.03 8989.6501 3006100 3006100 -1653.4944 143908.11 1.3942094 299.31628 5012.349 2090.9139 0 0 31888.272 -30536.682 -320.88394 -277753.23 -269298.38 9032.683 3006200 3006200 -1539.7764 143908.11 1.3942094 298.57923 4844.1779 2175.2328 0 0 31584.996 -30190.425 -320.88394 -277748.61 -269334.63 9010.4408 3006300 3006300 -1677.5109 143908.11 1.3942094 298.43636 4894.8531 2040.783 0 0 31656.084 -30151.625 -320.88394 -277749.91 -269309.81 9006.1293 3006400 3006400 -1749.0388 143908.11 1.3942094 297.64112 4930.8371 2128.4862 0 0 31661.056 -30092.662 -320.88394 -277750.23 -269122.52 8982.1307 3006500 3006500 -1926.4613 143908.11 1.3942094 299.94165 4946.3616 2113.4214 0 0 31700.567 -30114.007 -320.88394 -277745.83 -269099.49 9051.5553 3006600 3006600 -1450.5988 143908.11 1.3942094 299.39919 4887.2002 2113.6183 0 0 31688.355 -30132.138 -320.88394 -277737.22 -269180.18 9035.1853 3006700 3006700 -1933.6788 143908.11 1.3942094 301.30654 4904.1919 2067.4725 0 0 31342.209 -29939.824 -320.88394 -277753.8 -269379.75 9092.7447 3006800 3006800 -1358.546 143908.11 1.3942094 295.21891 4855.4675 2069.1376 0 0 31829.063 -30214.49 -320.88394 -277750.74 -269211.56 8909.0339 3006900 3006900 -1754.7888 143908.11 1.3942094 298.21383 4923.1649 2084.1037 0 0 31824.262 -30375.057 -320.88394 -277748.72 -269292.24 8999.4137 3007000 3007000 -1821.7795 143908.11 1.3942094 298.21429 4924.867 2177.3662 0 0 31640.492 -30296.389 -320.88394 -277749.83 -269303.49 8999.4275 3007100 3007100 -1825.7395 143908.11 1.3942094 295.03891 4865.4681 2060.0819 0 0 31451.751 -29913.974 -320.88394 -277745.41 -269282.08 8903.602 3007200 3007200 -1565.4429 143908.11 1.3942094 297.02913 4816.5157 2129.6653 0 0 31539.648 -30048.858 -320.88394 -277754.04 -269317.07 8963.6622 3007300 3007300 -2179.1683 143908.11 1.3942094 302.6442 4968.9453 2107.0116 0 0 31509.968 -30165.966 -320.88394 -277744 -269324.04 9133.1122 3007400 3007400 -2402.9985 143908.11 1.3942094 298.55582 5063.6484 2063.6196 0 0 31588.692 -30128.898 -320.88394 -277743.33 -269156.27 9009.7341 3007500 3007500 -1575.4521 143908.11 1.3942094 301.69924 4824.9001 2080.5195 0 0 31406.866 -29868.657 -320.88394 -277755.2 -269311.58 9104.5953 3007600 3007600 -2104.6293 143908.11 1.3942094 294.21226 5035.0624 2097.3108 0 0 31575.964 -30104.364 -320.88394 -277744.58 -269140.61 8878.6556 3007700 3007700 -1815.2278 143908.11 1.3942094 293.83036 4968.125 2057.2902 0 0 31529.583 -30107.061 -320.88394 -277753.83 -269305.9 8867.1307 3007800 3007800 -1660.1462 143908.11 1.3942094 295.25586 4891.9873 2017.5468 0 0 31609.576 -30197.492 -320.88394 -277749.31 -269427.69 8910.1489 3007900 3007900 -1853.6208 143908.11 1.3942094 295.89715 4949.4866 2116.4524 0 0 31605.952 -30224.27 -320.88394 -277750.14 -269302.52 8929.5017 3008000 3008000 -1280.9662 143908.11 1.3942094 297.63031 4944.4237 2186.1201 0 0 31737.358 -30354.942 -320.88394 -277753.79 -269240.83 8981.8044 3008100 3008100 -1575.6724 143908.11 1.3942094 296.98137 4850.9924 2044.4146 0 0 31550.43 -29867.105 -320.88394 -277744.93 -269166.19 8962.2209 3008200 3008200 -2141.4964 143908.11 1.3942094 303.54499 4988.1576 2102.3983 0 0 31429.333 -30064.189 -320.88394 -277748.29 -269292.59 9160.2961 3008300 3008300 -1945.9556 143908.11 1.3942094 301.43358 5000.0203 2174.4048 0 0 31653.631 -30277.012 -320.88394 -277756.35 -269205.3 9096.5786 3008400 3008400 -1839.0023 143908.11 1.3942094 300.38199 4961.6367 2043.4647 0 0 31572.533 -30126.315 -320.88394 -277763.57 -269312.25 9064.8438 3008500 3008500 -1558.4838 143908.11 1.3942094 295.02337 4974.1838 2035.227 0 0 31814.141 -30364.908 -320.88394 -277757.15 -269298.51 8903.1329 3008600 3008600 -1886.0989 143908.11 1.3942094 299.77109 4968.6016 2047.3232 0 0 31510.825 -30187.481 -320.88394 -277742.71 -269403.44 9046.4084 3008700 3008700 -1512.5491 143908.11 1.3942094 297.61131 4879.2273 2089.3879 0 0 31613.908 -30039.824 -320.88394 -277745.38 -269202.68 8981.231 3008800 3008800 -2026.7464 143908.11 1.3942094 299.17452 5013.9264 2058.9533 0 0 31433.673 -29929.618 -320.88394 -277751.12 -269174.19 9028.4052 3008900 3008900 -1473.5 143908.11 1.3942094 296.71102 5014.008 2127.182 0 0 31728.741 -30267.483 -320.88394 -277746.57 -269144.13 8954.0625 3009000 3009000 -1561.4379 143908.11 1.3942094 299.38109 4970.8752 2080.8943 0 0 31837.095 -30419.796 -320.88394 -277750.44 -269281.38 9034.639 3009100 3009100 -1193.159 143908.11 1.3942094 293.51329 4915.7694 2118.5448 0 0 31867.731 -30293.651 -320.88394 -277736.77 -269128.37 8857.5622 3009200 3009200 -2672.9719 143908.11 1.3942094 300.44165 5128.6007 2020.1828 0 0 31534.6 -30285.148 -320.88394 -277741.83 -269343.6 9066.6442 3009300 3009300 -1483.1018 143908.11 1.3942094 298.41937 4959.9723 2107.9963 0 0 31779.43 -30357.272 -320.88394 -277740.27 -269250.15 9005.6165 3009400 3009400 -1598.3356 143908.11 1.3942094 301.14712 4940.7797 2131.6214 0 0 31706.473 -30325.071 -320.88394 -277744.65 -269290.85 9087.9337 3009500 3009500 -2286.9286 143908.11 1.3942094 297.02497 5071.1861 2062.2067 0 0 31543.302 -30021.356 -320.88394 -277734.78 -269079.44 8963.5366 3009600 3009600 -1538.6411 143908.11 1.3942094 302.03206 4930.4419 2153.6501 0 0 31689.651 -30164.623 -320.88394 -277756.1 -269146.98 9114.6393 3009700 3009700 -1110.9115 143908.11 1.3942094 300.03138 4913.2672 2078.4782 0 0 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