#------------------------------------------------------------------------------- # Stage 2.5: 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 2.7 0 2.7 fix ad1 subset_Layer1 ave/time 1 3000000 3000000 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 3000000 3000000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 3000000 3000000 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 3000000 3000000 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 3000000 3000000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.8 0 4.8 fix ad6 subset_Layer1 ave/time 1 3000000 3000000 c_myADF6[*] file tmp6.adf mode vector timestep 1 run 3000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25537807 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0034433421 estimated relative force accuracy = 1.0369522e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7260 1800 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 7 neighbor lists, perpetual/occasional/extra = 1 6 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 Per MPI rank memory allocation (min/avg/max) = 14.1 | 14.81 | 15.44 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 1000000 1000000 19049.269 141184.09 1.4079299 217.26527 46.210832 60.947133 0 0 31839.334 -35569.237 -312.04795 -284064.65 -287687.39 6789.0687 1000100 1000100 -557.08937 141184.09 1.4079299 274.57677 3688.0144 1569.2315 0 0 33576.557 -43873.271 -312.04795 -284145.87 -289185.33 8579.9287 1000200 1000200 -1274.6496 141184.09 1.4079299 284.31182 3912.2641 2154.0354 0 0 33831.232 -44758.278 -312.04795 -284124.59 -288985.34 8884.1278 1000300 1000300 -1221.3299 141184.09 1.4079299 288.8486 4024.6812 1954.2636 0 0 34020.224 -44521.369 -312.04795 -284118.01 -288640.21 9025.8924 1000400 1000400 -615.11737 141184.09 1.4079299 293.52492 3986.7827 2123.8663 0 0 34097.103 -44469.98 -312.04795 -284115.18 -288377.41 9172.0174 1000500 1000500 -1139.7046 141184.09 1.4079299 299.6751 4089.3085 1914.1974 0 0 34019.811 -44184.211 -312.04795 -284103.77 -288264.67 9364.1972 1000600 1000600 -707.73464 141184.09 1.4079299 301.31023 4107.2388 1923.1836 0 0 33962.646 -44055.484 -312.04795 -284114.64 -288177.06 9415.2914 1000700 1000700 -817.683 141184.09 1.4079299 303.20498 4143.7842 1991.6622 0 0 33906.84 -44228.023 -312.04795 -284109.72 -288295.45 9474.4984 1000800 1000800 -1014.3521 141184.09 1.4079299 298.24622 4124.7868 1907.6472 0 0 33886.728 -44186.409 -312.04795 -284106.39 -288373.64 9319.5478 1000900 1000900 -1482.1823 141184.09 1.4079299 297.24571 4264.2107 1942.8547 0 0 33964.559 -44579.516 -312.04795 -284125.53 -288533.42 9288.284 1001000 1001000 -963.06565 141184.09 1.4079299 291.15074 4227.9785 1965.3974 0 0 34052.963 -44516.567 -312.04795 -284121.04 -288391.26 9097.8294 1001100 1001100 -717.74659 141184.09 1.4079299 301.04079 4194.9562 1943.2595 0 0 33977.004 -44548.65 -312.04795 -284111.62 -288545.04 9406.872 1001200 1001200 -659.96943 141184.09 1.4079299 296.76839 4245.3962 1969.3093 0 0 34057.587 -44389.649 -312.04795 -284113.57 -288230.92 9273.3688 1001300 1001300 -726.87441 141184.09 1.4079299 300.17653 4322.2764 1952.2036 0 0 34148.907 -44597.829 -312.04795 -284107.91 -288282.35 9379.8657 1001400 1001400 -302.30056 141184.09 1.4079299 302.07841 4366.7611 2050.2401 0 0 34286.483 -45030.314 -312.04795 -284119.32 -288446.15 9439.2955 1001500 1001500 -797.02152 141184.09 1.4079299 297.27106 4337.7764 2041.1743 0 0 34228.081 -44996.906 -312.04795 -284107.72 -288497.59 9289.076 1001600 1001600 -1341.3865 141184.09 1.4079299 292.47548 4450.5709 2026.3819 0 0 34221.106 -45014.122 -312.04795 -284109.21 -288425.27 9139.2246 1001700 1001700 -804.75421 141184.09 1.4079299 298.27113 4398.9923 2044.712 0 0 34466.212 -45376.698 -312.04795 -284107.19 -288573.98 9320.326 1001800 1001800 -1499.7154 141184.09 1.4079299 297.6734 4491.9556 1977.8467 0 0 34017.518 -44854.683 -312.04795 -284105.97 -288473.34 9301.6482 1001900 1001900 -1244.9977 141184.09 1.4079299 298.33945 4509.4108 1945.2465 0 0 34085.837 -44828.899 -312.04795 -284109.75 -288398.16 9322.461 1002000 1002000 -1024.4589 141184.09 1.4079299 296.75709 4480.174 2065.9439 0 0 34264.844 -44982.418 -312.04795 -284099.28 -288270.73 9273.0155 1002100 1002100 -663.60064 141184.09 1.4079299 298.26739 4497.1452 2075.6892 0 0 34227.745 -45118.865 -312.04795 -284101.47 -288419.76 9320.2092 1002200 1002200 -1102.2182 141184.09 1.4079299 298.16779 4510.4405 2096.845 0 0 34163.705 -45224.207 -312.04795 -284106.85 -288560.07 9317.0969 1002300 1002300 -1183.9204 141184.09 1.4079299 299.78535 4532.4661 2009.49 0 0 34173.154 -45244.29 -312.04795 -284107.12 -288636.3 9367.6423 1002400 1002400 -305.95957 141184.09 1.4079299 299.68149 4344.4564 2087.9725 0 0 34086.097 -45037.063 -312.04795 -284115.74 -288634.27 9364.3967 1002500 1002500 -1104.8292 141184.09 1.4079299 298.12643 4596.0695 2033.5967 0 0 34317.082 -45401.969 -312.04795 -284113.86 -288569.08 9315.8047 1002600 1002600 -1002.5121 141184.09 1.4079299 294.66239 4731.9509 1977.179 0 0 34645.285 -45663.032 -312.04795 -284111.11 -288419.73 9207.5608 1002700 1002700 -867.3995 141184.09 1.4079299 299.3037 4672.5553 2118.3964 0 0 34492.848 -45687.876 -312.04795 -284119.42 -288523.49 9352.5918 1002800 1002800 -874.72293 141184.09 1.4079299 294.04358 4567.006 2042.4872 0 0 34215.36 -45160.003 -312.04795 -284101.02 -288436.17 9188.2243 1002900 1002900 -1333.1211 141184.09 1.4079299 297.54211 4655.3102 2023.5546 0 0 34161.331 -45364.313 -312.04795 -284116.08 -288640.19 9297.5457 1003000 1003000 -648.4222 141184.09 1.4079299 293.69173 4562.0901 2043.2214 0 0 34336.989 -45393.516 -312.04795 -284120.79 -288572 9177.2296 1003100 1003100 -1507.4282 141184.09 1.4079299 295.42054 4724.5095 2065.9831 0 0 34162.876 -45339.123 -312.04795 -284112.66 -288498.42 9231.2513 1003200 1003200 -1815.1008 141184.09 1.4079299 301.1981 4780.8777 2085.0912 0 0 34272.069 -45560.933 -312.04795 -284121.78 -288544.67 9411.7877 1003300 1003300 -1629.4274 141184.09 1.4079299 298.24413 4711.6856 1991.2553 0 0 34166.469 -45281.651 -312.04795 -284105.74 -288517.98 9319.4823 1003400 1003400 -1448.003 141184.09 1.4079299 298.5071 4646.6614 2079.8386 0 0 34026.846 -45246.466 -312.04795 -284101.64 -288594.76 9327.6995 1003500 1003500 -1314.9187 141184.09 1.4079299 296.24726 4805.0042 2048.7515 0 0 34491.072 -45923.892 -312.04795 -284101.74 -288680.81 9257.0845 1003600 1003600 -933.56264 141184.09 1.4079299 293.16325 4722.9683 1962.0712 0 0 34285.243 -45590.847 -312.04795 -284108.56 -288729.13 9160.7161 1003700 1003700 -1340.9909 141184.09 1.4079299 295.93361 4707.8162 2014.7468 0 0 34233.684 -45597.662 -312.04795 -284103.42 -288744.84 9247.2838 1003800 1003800 -936.20671 141184.09 1.4079299 295.08207 4644.01 2082.1605 0 0 34162.491 -45366.83 -312.04795 -284127.73 -288605.9 9220.6748 1003900 1003900 -1459.1543 141184.09 1.4079299 298.44178 4874.4469 2046.8015 0 0 34220.562 -45630.682 -312.04795 -284091.33 -288580.21 9325.6586 1004000 1004000 -558.75296 141184.09 1.4079299 301.71252 4730.6522 2089.115 0 0 34462.807 -45810.992 -312.04795 -284109.72 -288638.13 9427.8622 1004100 1004100 -1358.6513 141184.09 1.4079299 297.8236 4688.9745 2128.3444 0 0 34183.349 -45513.798 -312.04795 -284109.32 -288622.45 9306.3416 1004200 1004200 -662.99125 141184.09 1.4079299 299.27668 4655.8705 2005.9688 0 0 34438.06 -45765.748 -312.04795 -284101.29 -288767.14 9351.7475 1004300 1004300 -1709.3821 141184.09 1.4079299 294.68404 4802.9997 2047.2259 0 0 34363.284 -45911.547 -312.04795 -284113.11 -288811.14 9208.2373 1004400 1004400 -715.08225 141184.09 1.4079299 291.08327 4635.9864 2113.8025 0 0 34501.121 -45966.851 -312.04795 -284093.97 -288809.91 9095.721 1004500 1004500 -893.64893 141184.09 1.4079299 293.64162 4812.3252 2042.0332 0 0 34628.371 -46138.989 -312.04795 -284101.25 -288757.51 9175.6639 1004600 1004600 -998.66699 141184.09 1.4079299 300.38717 4738.5862 2102.2265 0 0 34569.455 -46083.232 -312.04795 -284109.59 -288782.55 9386.4476 1004700 1004700 -1135.379 141184.09 1.4079299 299.7329 4757.0047 2057.3634 0 0 34318.844 -45732.411 -312.04795 -284112.63 -288711.83 9366.0032 1004800 1004800 -1350.3936 141184.09 1.4079299 303.62701 4731.1133 2184.4361 0 0 34063.272 -45707.626 -312.04795 -284103.66 -288832.46 9487.6856 1004900 1004900 -1844.0158 141184.09 1.4079299 295.62939 4814.3472 2053.3455 0 0 34262.078 -45731.014 -312.04795 -284113.47 -288714.72 9237.7773 1005000 1005000 -1423.2227 141184.09 1.4079299 297.00198 4753.9289 2007.5315 0 0 34427.669 -45876.404 -312.04795 -284115.67 -288802.95 9280.668 1005100 1005100 -1023.9 141184.09 1.4079299 298.80575 4814.1986 2097.7809 0 0 34557.837 -46131.873 -312.04795 -284114.71 -288776.77 9337.032 1005200 1005200 -1159.3712 141184.09 1.4079299 297.97051 4952.2012 2065.1367 0 0 34657.23 -46108.256 -312.04795 -284116.19 -288549.87 9310.9323 1005300 1005300 -1936.0371 141184.09 1.4079299 299.13908 5051.7971 1941.2462 0 0 34381.039 -45848.276 -312.04795 -284115.11 -288589.31 9347.4475 1005400 1005400 -1397.5467 141184.09 1.4079299 296.58458 4810.1224 2124.9877 0 0 34190.722 -45585.069 -312.04795 -284115.65 -288574.89 9267.6252 1005500 1005500 -1155.7147 141184.09 1.4079299 297.64522 4848.845 2118.5395 0 0 34314.404 -45801.002 -312.04795 -284107.85 -288627.07 9300.7679 1005600 1005600 -1459.1939 141184.09 1.4079299 300.30189 4789.1247 2068.7109 0 0 34316.116 -45843.834 -312.04795 -284112.29 -288782.17 9383.783 1005700 1005700 -1641.7183 141184.09 1.4079299 295.11752 4831.5116 2075.894 0 0 34288.465 -45873.326 -312.04795 -284115.05 -288792.5 9221.7825 1005800 1005800 -796.73653 141184.09 1.4079299 291.6194 4725.9001 2103.4892 0 0 34361.421 -45843.323 -312.04795 -284114.87 -288767.39 9112.4739 1005900 1005900 -1605.7041 141184.09 1.4079299 294.85119 4866.2663 2138.9947 0 0 34286.913 -45957.747 -312.04795 -284108.05 -288773.62 9213.4605 1006000 1006000 -1616.9883 141184.09 1.4079299 298.60708 4831.7561 2080.7688 0 0 34282.867 -45882.341 -312.04795 -284114.75 -288801.7 9330.8239 1006100 1006100 -699.27328 141184.09 1.4079299 300.40111 4699.0971 2115.5393 0 0 34380.683 -45841.163 -312.04795 -284118.32 -288764.16 9386.8832 1006200 1006200 -940.76732 141184.09 1.4079299 301.25038 4753.3117 2046.0172 0 0 34349.242 -45771.144 -312.04795 -284104.07 -288726.64 9413.4211 1006300 1006300 -1132.2558 141184.09 1.4079299 294.91437 4934.4853 2160.5268 0 0 34329.79 -45883.248 -312.04795 -284098.79 -288557.24 9215.4346 1006400 1006400 -1237.6517 141184.09 1.4079299 298.24419 4890.7603 2047.5527 0 0 34466.635 -46104.124 -312.04795 -284119.46 -288818.63 9319.4842 1006500 1006500 -1827.9665 141184.09 1.4079299 298.11465 4950.0076 2071.6502 0 0 34390.385 -46146.925 -312.04795 -284117.81 -288852.69 9315.4364 1006600 1006600 -1012.4135 141184.09 1.4079299 299.14061 4763.5963 2010.6853 0 0 34315.964 -45824.166 -312.04795 -284115.06 -288848.98 9347.4953 1006700 1006700 -644.3881 141184.09 1.4079299 300.157 4866.9877 2048.9243 0 0 34446.725 -45938.612 -312.04795 -284134.05 -288710.03 9379.2555 1006800 1006800 -1306.6282 141184.09 1.4079299 298.30621 4891.8834 2112.5962 0 0 34296.371 -45789.703 -312.04795 -284117.45 -288606.3 9321.4222 1006900 1006900 -1351.8249 141184.09 1.4079299 298.86673 4857.9466 2035.3021 0 0 34169.519 -45631.345 -312.04795 -284111.11 -288679.68 9338.9373 1007000 1007000 -1413.8481 141184.09 1.4079299 297.76326 4929.1234 2069.3795 0 0 34284.077 -45906.636 -312.04795 -284121.16 -288745.22 9304.4561 1007100 1007100 -1966.8452 141184.09 1.4079299 291.92492 5021.3103 2082.6047 0 0 34159.044 -45845.937 -312.04795 -284125.48 -288708.46 9122.0209 1007200 1007200 -1458.4916 141184.09 1.4079299 295.98287 4803.1877 2000.2399 0 0 34046.283 -45513.937 -312.04795 -284122.97 -288787.19 9248.823 1007300 1007300 -1538.7869 141184.09 1.4079299 297.99532 4875.6927 2055.0658 0 0 34105.413 -45602.825 -312.04795 -284111.52 -288678.17 9311.7076 1007400 1007400 -1239.2214 141184.09 1.4079299 298.5589 4849.4901 2053.486 0 0 34313.653 -45756.497 -312.04795 -284109.28 -288649.15 9329.3184 1007500 1007500 -873.22131 141184.09 1.4079299 302.20895 4836.8442 2078.2892 0 0 34389.551 -45951.572 -312.04795 -284117.77 -288764.66 9443.3744 1007600 1007600 -1101.4221 141184.09 1.4079299 297.5427 4863.1101 2146.1161 0 0 34452.772 -46121.479 -312.04795 -284097.69 -288757.17 9297.5643 1007700 1007700 -1166.0734 141184.09 1.4079299 296.38248 4926.4144 2098.0168 0 0 34549.084 -46280.783 -312.04795 -284118.82 -288826.09 9261.3099 1007800 1007800 -2018.3567 141184.09 1.4079299 297.90012 4956.5723 2057.8012 0 0 34313.856 -46033.789 -312.04795 -284115.44 -288821 9308.7328 1007900 1007900 -1117.3983 141184.09 1.4079299 300.78916 4857.3334 2080.1747 0 0 34307.521 -45979.511 -312.04795 -284105.64 -288840.12 9399.0091 1008000 1008000 -776.43705 141184.09 1.4079299 300.95869 4736.2975 2114.1496 0 0 34464.064 -45933.031 -312.04795 -284122.17 -288740.69 9404.3065 1008100 1008100 -1177.4201 141184.09 1.4079299 299.96812 4864.6889 2082.8001 0 0 34273.408 -45718.868 -312.04795 -284117.76 -288615.73 9373.3533 1008200 1008200 -1431.4956 141184.09 1.4079299 296.54949 4911.9481 2134.5926 0 0 34325.779 -45787.365 -312.04795 -284115.56 -288530.6 9266.5284 1008300 1008300 -2197.8682 141184.09 1.4079299 301.75908 4963.9487 2074.9928 0 0 34229.459 -45946.096 -312.04795 -284116.79 -288794.48 9429.3169 1008400 1008400 -1161.1696 141184.09 1.4079299 296.74874 4898.5489 2019.0804 0 0 34505.457 -46049.007 -312.04795 -284118.63 -288744.55 9272.7547 1008500 1008500 -949.74537 141184.09 1.4079299 294.78213 4840.1516 2072.1429 0 0 34344.631 -45868.457 -312.04795 -284117.51 -288729.04 9211.3023 1008600 1008600 -764.34328 141184.09 1.4079299 296.44649 4742.6166 2159.058 0 0 34384.581 -45858.685 -312.04795 -284116.84 -288689.27 9263.3099 1008700 1008700 -686.93197 141184.09 1.4079299 299.37398 4881.0273 2058.0164 0 0 34342.933 -45776.727 -312.04795 -284125.15 -288619.9 9354.7877 1008800 1008800 -931.05597 141184.09 1.4079299 298.53912 4887.687 2151.0096 0 0 34449.6 -45974.138 -312.04795 -284118.2 -288604.04 9328.7001 1008900 1008900 -1335.2546 141184.09 1.4079299 299.81297 4882.8524 2098.136 0 0 34391.325 -45993.449 -312.04795 -284111.62 -288732.75 9368.5053 1009000 1009000 -1163.1534 141184.09 1.4079299 298.96346 4903.0897 2028.9701 0 0 34224.852 -45781.208 -312.04795 -284117.14 -288741.44 9341.9599 1009100 1009100 -1082.9863 141184.09 1.4079299 294.50128 4924.7796 2111.5467 0 0 34376.611 -45927.265 -312.04795 -284118.08 -288632.41 9202.5263 1009200 1009200 -1251.9588 141184.09 1.4079299 299.16246 4947.1159 2010.0966 0 0 34403.91 -46021.388 -312.04795 -284135.66 -288795.93 9348.1782 1009300 1009300 -1271.2886 141184.09 1.4079299 296.469 4943.0461 2141.5777 0 0 34206.06 -45960.695 -312.04795 -284117.39 -288787.4 9264.0135 1009400 1009400 -1009.7001 141184.09 1.4079299 294.08543 4865.7603 2075.9915 0 0 34377.316 -46010.839 -312.04795 -284128.64 -288820.41 9189.5321 1009500 1009500 -1676.9225 141184.09 1.4079299 295.15542 5074.1046 2061.6837 0 0 34419.275 -46255.652 -312.04795 -284123.71 -288824.3 9222.9668 1009600 1009600 -714.50261 141184.09 1.4079299 304.00298 4796.8933 2117.9967 0 0 34316.38 -46040.662 -312.04795 -284129.65 -288939.04 9499.4339 1009700 1009700 -1480.9373 141184.09 1.4079299 298.58979 5011.2706 2095.5783 0 0 34487.738 -46200.006 -312.04795 -284123.97 -288729.39 9330.2836 1009800 1009800 -1471.557 141184.09 1.4079299 299.1083 4920.2551 2026.4951 0 0 34488.972 -46130.389 -312.04795 -284114.18 -288808.85 9346.4857 1009900 1009900 -1237.9683 141184.09 1.4079299 296.78513 4949.721 1997.155 0 0 34678.349 -46482.827 -312.04795 -284122.46 -288980.06 9273.8917 1010000 1010000 -1370.5727 141184.09 1.4079299 297.37504 5019.8891 2118.5781 0 0 34563.592 -46551.177 -312.04795 -284126.87 -288975.99 9292.3251 1010100 1010100 -534.63503 141184.09 1.4079299 295.18491 4980.287 2149.7436 0 0 34780.792 -46567.163 -312.04795 -284125.88 -288782.22 9223.8883 1010200 1010200 -1150.6194 141184.09 1.4079299 297.19307 4969.9427 2061.2006 0 0 34534.187 -46179.941 -312.04795 -284112.02 -288726.63 9286.6391 1010300 1010300 -1948.6181 141184.09 1.4079299 299.92708 4965.2306 2060.9099 0 0 34112.668 -45780.518 -312.04795 -284129.94 -288771.65 9372.071 1010400 1010400 -1581.7409 141184.09 1.4079299 299.54827 4956.5116 2104.2