#------------------------------------------------------------------------------- # 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 all nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 all adf 200 4 7 7 0 2.7 0 2.7 fix ad1 all ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 all adf 200 6 7 7 0 3.3 0 3.3 fix ad2 all ave/time 1 10000 10000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 all adf 200 3 7 7 0 3.5 0 3.5 fix ad3 all ave/time 1 10000 10000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 all adf 200 5 7 7 0 3.0 0 3.0 fix ad4 all ave/time 1 10000 10000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 all adf 200 1 7 7 0 3.9 0 3.9 fix ad5 all ave/time 1 10000 10000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 all adf 200 9 7 7 0 4.8 0 4.8 fix ad6 all ave/time 1 10000 10000 c_myADF6[*] file tmp6.adf mode vector timestep 1 run 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25696535 grid = 30 30 48 stencil order = 5 estimated absolute RMS force accuracy = 0.002899315 estimated relative force accuracy = 8.7312009e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5852 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 11 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/tri stencil: half/bin/3d/tri 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) = 14.56 | 14.76 | 14.82 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 28626.318 97920.754 1.2272094 208.20805 44.294299 78.879296 0 0 18841.732 48198.721 -211.58191 -207913.86 -140750.23 5701.7153 3000100 3000100 315.27345 97920.754 1.2272094 272.13223 3617.3658 1616.9433 0 0 20492.344 39994.271 -211.58191 -207964.36 -142243.43 7452.2601 3000200 3000200 -1661.725 97920.754 1.2272094 281.46487 3927.653 2135.9605 0 0 20474.802 39390.04 -211.58191 -207959.87 -142031.41 7707.8314 3000300 3000300 -1775.8726 97920.754 1.2272094 287.01585 3929.1701 1930.3015 0 0 20342.548 40015.725 -211.58191 -207943.76 -141726.01 7859.8436 3000400 3000400 -1315.5535 97920.754 1.2272094 295.91329 4064.6507 2080.5499 0 0 20674.611 39558.13 -211.58191 -207947.41 -141569.46 8103.4974 3000500 3000500 -500.87518 97920.754 1.2272094 299.33139 4063.2628 1999.0508 0 0 20923.362 39555.591 -211.58191 -207941.46 -141400.19 8197.1009 3000600 3000600 -1393.4226 97920.754 1.2272094 299.62032 4288.4337 2054.5227 0 0 20953.943 39354.777 -211.58191 -207948.55 -141296.87 8205.0132 3000700 3000700 -887.37546 97920.754 1.2272094 298.8085 4279.509 2079.2832 0 0 21007.041 39238.86 -211.58191 -207946.15 -141341.46 8182.7818 3000800 3000800 -733.17275 97920.754 1.2272094 298.05642 4133.485 2010.1762 0 0 20660.017 39646.911 -211.58191 -207937.95 -141487.36 8162.1863 3000900 3000900 -2114.1554 97920.754 1.2272094 296.56738 4327.8809 2033.5947 0 0 20622.382 39370.217 -211.58191 -207933.53 -141579.45 8121.4093 3001000 3001000 -1255.9875 97920.754 1.2272094 294.54446 4209.875 1995.163 0 0 20715.232 39482.486 -211.58191 -207934.28 -141531.52 8066.0124 3001100 3001100 -1114.3724 97920.754 1.2272094 300.60487 4344.354 2047.6685 0 0 20946.756 39041.246 -211.58191 -207940.37 -141560.35 8231.9748 3001200 3001200 -543.98741 97920.754 1.2272094 301.52051 4328.8936 2000.4448 0 0 20934.015 39196.818 -211.58191 -207940.92 -141480.74 8257.0493 3001300 3001300 -955.59583 97920.754 1.2272094 303.60154 4382.7514 2054.2125 0 0 20856.726 39105.245 -211.58191 -207939.07 -141540.14 8314.0377 3001400 3001400 -1869.2851 97920.754 1.2272094 301.79123 4458.7799 2027.2456 0 0 20900.587 38907.287 -211.58191 -207946.93 -141653.03 8264.4629 3001500 3001500 -1300.6123 97920.754 1.2272094 295.80925 4341.0392 1965.8138 0 0 20797.166 39209.123 -211.58191 -207944.75 -141631.61 8100.6482 3001600 3001600 -954.27096 97920.754 1.2272094 296.5279 4417.6841 2083.579 0 0 20922.959 38893.326 -211.58191 -207957.36 -141639.81 8120.3283 3001700 3001700 -1105.5781 97920.754 1.2272094 298.73982 4548.0617 2031.3861 0 0 20985.319 38799.374 -211.58191 -207930.8 -141566.66 8180.9009 3001800 3001800 -2121.4825 97920.754 1.2272094 300.13784 4660.2334 2014.1019 0 0 20819.887 38943.798 -211.58191 -207933.79 -141495.77 8219.1853 3001900 3001900 -1611.3775 97920.754 1.2272094 298.26099 4542.7123 2097.7597 0 0 20704.035 39157.577 -211.58191 -207929.26 -141427.17 8167.7883 3002000 3002000 -1058.6914 97920.754 1.2272094 300.53804 4542.9397 2108.2478 0 0 20905.693 38796.779 -211.58191 -207932.07 -141578.41 8230.1447 3002100 3002100 -1554.7779 97920.754 1.2272094 294.57227 4588.7924 2042.1833 0 0 20884.612 38910.923 -211.58191 -207940.35 -141513.84 8066.7738 3002200 3002200 -2282.244 97920.754 1.2272094 295.18979 4677.6818 2034.1051 0 0 20581.77 39120.782 -211.58191 -207937.35 -141523.01 8083.6844 3002300 3002300 -1484.1369 97920.754 1.2272094 302.74256 4644.5328 2088.9462 0 0 20786.168 38827.088 -211.58191 -207935.06 -141588.32 8290.5146 3002400 3002400 -1138.9657 97920.754 1.2272094 300.99135 4566.9914 2021.46 0 0 20894.016 38941.781 -211.58191 -207936.62 -141512.37 8242.5584 3002500 3002500 -1718.3891 97920.754 1.2272094 300.01225 4682.6992 2039.4489 0 0 20977.048 38618.924 -211.58191 -207931.35 -141613.23 8215.7461 3002600 3002600 -2087.9704 97920.754 1.2272094 296.32968 4785.0531 2035.0917 0 0 21126.334 38386.093 -211.58191 -207944.65 -141612.07 8114.8999 3002700 3002700 -328.77298 97920.754 1.2272094 296.18232 4665.4922 2118.2318 0 0 21164.123 38412.863 -211.58191 -207941.84 -141581.13 8110.8644 3002800 3002800 -2322.4539 97920.754 1.2272094 299.44386 4795.3244 2009.0965 0 0 20910.522 38575.953 -211.58191 -207941.99 -141651.09 8200.1808 3002900 3002900 -1686.7445 97920.754 1.2272094 301.05043 4694.2769 2030.5135 0 0 20912.534 38530.407 -211.58191 -207938.53 -141770.8 8244.1764 3003000 3003000 -1404.389 97920.754 1.2272094 296.19107 4802.8652 2073.5634 0 0 21251.474 38000.858 -211.58191 -207943.8 -141815.04 8111.1041 3003100 3003100 -1541.7156 97920.754 1.2272094 294.41242 4703.0297 2029.2864 0 0 20888.805 38468.917 -211.58191 -207931.56 -141841.52 8062.3964 3003200 3003200 -576.14816 97920.754 1.2272094 296.29911 4662.2309 1987.6531 0 0 21202.074 38282.179 -211.58191 -207928.85 -141794.71 8114.0628 3003300 3003300 -1895.8672 97920.754 1.2272094 296.6492 4824.7239 2092.6186 0 0 20910.647 38405.689 -211.58191 -207942.81 -141709.13 8123.65 3003400 3003400 -2013.463 97920.754 1.2272094 299.38395 4762.4087 2000.4855 0 0 21018.494 38442.659 -211.58191 -207940.32 -141716.28 8198.5401 3003500 3003500 -1107.475 97920.754 1.2272094 301.06038 4784.6087 2093.8745 0 0 21132.738 38221.665 -211.58191 -207930.59 -141697.71 8244.4489 3003600 3003600 -1398.8411 97920.754 1.2272094 295.8703 4831.6717 2099.8879 0 0 21216.406 38162.036 -211.58191 -207931.61 -141621.61 8102.32 3003700 3003700 -1220.4636 97920.754 1.2272094 293.5086 4859.3905 2101.7861 0 0 21324.309 37942.675 -211.58191 -207939.11 -141710.95 8037.6456 3003800 3003800 -1161.933 97920.754 1.2272094 297.06599 4783.7508 2044.9982 0 0 21254.195 38005.328 -211.58191 -207947.18 -141858.91 8135.0636 3003900 3003900 -1788.1604 97920.754 1.2272094 295.45894 4781.8851 2067.9619 0 0 21048.62 38250.25 -211.58191 -207931.69 -141782.97 8091.0549 3004000 3004000 -1585.9759 97920.754 1.2272094 303.56485 4834.3661 2041.4523 0 0 21219.924 37976.647 -211.58191 -207946.47 -141874.08 8313.0329 3004100 3004100 -1327.7626 97920.754 1.2272094 299.14814 4905.509 2099.6315 0 0 21227.159 38060.049 -211.58191 -207947.32 -141654.97 8192.0827 3004200 3004200 -1432.0515 97920.754 1.2272094 298.9661 4811.7279 2064.5747 0 0 20992.785 38321.345 -211.58191 -207937.97 -141747.54 8187.0976 3004300 3004300 -1394.2052 97920.754 1.2272094 297.38583 4842.9842 2075.5654 0 0 21022.387 38191.129 -211.58191 -207936.95 -141804.88 8143.8223 3004400 3004400 -1797.2009 97920.754 1.2272094 299.47276 4941.9115 2060.6134 0 0 21177.233 37880.428 -211.58191 -207931.29 -141871.1 8200.9724 3004500 3004500 -1969.918 97920.754 1.2272094 293.32605 4941.8513 2102.1255 0 0 21294.595 37869.323 -211.58191 -207929.6 -141721.7 8032.6463 3004600 3004600 -1573.3441 97920.754 1.2272094 297.74795 4864.5369 2127.3894 0 0 21169.303 38017.999 -211.58191 -207945.28 -141766.05 8153.7388 3004700 3004700 -954.05978 97920.754 1.2272094 305.83968 4794.4051 2097.1908 0 0 21190.897 38016.84 -211.58191 -207933 -141833.66 8375.3285 3004800 3004800 -540.09962 97920.754 1.2272094 295.33955 4829.9164 2152.9534 0 0 21325.598 38045.508 -211.58191 -207925.66 -141571.69 8087.7855 3004900 3004900 -1300.4822 97920.754 1.2272094 296.73713 4963.6478 2047.0823 0 0 21170.974 37982.235 -211.58191 -207936.58 -141772.64 8126.0579 3005000 3005000 -1837.9572 97920.754 1.2272094 301.69259 4851.7615 2114.1708 0 0 21185.847 37809.4 -211.58191 -207941.07 -141979.89 8261.7616 3005100 3005100 -2014.5825 97920.754 1.2272094 296.94284 4986.9271 2058.5128 0 0 21146.708 37906.691 -211.58191 -207943.92 -141845.08 8131.6913 3005200 3005200 -2082.3934 97920.754 1.2272094 294.79123 5002.2953 2024.7884 0 0 21196.78 38010.215 -211.58191 -207938.58 -141704.5 8072.77 3005300 3005300 -1700.9909 97920.754 1.2272094 300.13183 5093.3434 2025.1527 0 0 21474.884 37576.157 -211.58191 -207935.01 -141765.48 8219.0207 3005400 3005400 -677.83885 97920.754 1.2272094 298.89181 4870.8221 2099.2248 0 0 21387.015 37892.747 -211.58191 -207946.4 -141696.59 8185.063 3005500 3005500 -1117.5479 97920.754 1.2272094 300.05864 4910.5812 2052.7343 0 0 21201.383 38024.116 -211.58191 -207940.21 -141751.4 8217.0165 3005600 3005600 -1847.5216 97920.754 1.2272094 298.04935 4969.2172 2091.8313 0 0 21398.353 37639.215 -211.58191 -207938.51 -141839.89 8161.9927 3005700 3005700 -1609.3548 97920.754 1.2272094 296.15903 5040.3616 2024.3403 0 0 21438.413 37584.355 -211.58191 -207935.05 -141847.58 8110.2269 3005800 3005800 -1714.4194 97920.754 1.2272094 300.39588 4935.1738 2090.2029 0 0 21170.745 37816.071 -211.58191 -207936.03 -141923.83 8226.2516 3005900 3005900 -2041.1019 97920.754 1.2272094 298.12481 5034.4055 2067.1206 0 0 21228.256 37917.498 -211.58191 -207919.35 -141672.07 8164.059 3006000 3006000 -1348.956 97920.754 1.2272094 300.32335 5034.9697 2042.7495 0 0 21355.568 37797.917 -211.58191 -207935.38 -141704.18 8224.2654 3006100 3006100 -1578.1003 97920.754 1.2272094 298.82222 4920.4538 2162.4221 0 0 21046.614 38067.333 -211.58191 -207943.05 -141746.22 8183.1575 3006200 3006200 -1210.3645 97920.754 1.2272094 297.4581 4959.2944 2023.1747 0 0 21262.814 37895.422 -211.58191 -207945.67 -141804.96 8145.8014 3006300 3006300 -1201.7417 97920.754 1.2272094 301.61666 4950.7926 2132.7457 0 0 21323.133 37611.102 -211.58191 -207946.78 -141929 8259.6824 3006400 3006400 -1278.6045 97920.754 1.2272094 301.4071 4907.6506 2056.4452 0 0 21140.601 37880.412 -211.58191 -207936.35 -141951.24 8253.9436 3006500 3006500 -1556.7044 97920.754 1.2272094 293.0804 5084.4272 2116.3615 0 0 21306.761 37583.858 -211.58191 -207946.97 -141855.57 8025.9195 3006600 3006600 -1151.2454 97920.754 1.2272094 293.70065 4879.3466 2123.0462 0 0 21365.675 37569.2 -211.58191 -207940.05 -142002.78 8042.9047 3006700 3006700 -1928.3009 97920.754 1.2272094 302.91106 4965.8071 1972.3801 0 0 21238.349 37594.851 -211.58191 -207943.54 -142172.15 8295.129 3006800 3006800 -1637.8489 97920.754 1.2272094 297.45051 5018.8611 2067.5842 0 0 21341.196 37610.009 -211.58191 -207944.31 -141906.66 8145.5935 3006900 3006900 -2494.7897 97920.754 1.2272094 298.30298 5083.9815 2080.8719 0 0 21103.45 37773.404 -211.58191 -207923.43 -141881.73 8168.9382 3007000 3007000 -2636.1109 97920.754 1.2272094 298.93605 5087.9127 2068.3956 0 0 21188.712 37713.538 -211.58191 -207941.36 -141882.8 8186.2747 3007100 3007100 -1292.2827 97920.754 1.2272094 295.08438 4955.2208 2132.5255 0 0 21269.739 37785.702 -211.58191 -207932.6 -141789.42 8080.7978 3007200 3007200 -1992.8319 97920.754 1.2272094 297.03511 5038.5808 1991.8739 0 0 21199.393 37863.98 -211.58191 -207942.83 -141849 8134.2178 3007300 3007300 -1028.4189 97920.754 1.2272094 299.77127 4914.076 2072.2203 0 0 21247.147 37871.057 -211.58191 -207937.41 -141832.91 8209.147 3007400 3007400 -1841.6839 97920.754 1.2272094 300.05233 5099.9033 2092.1292 0 0 21254.577 37758.05 -211.58191 -207946.67 -141742.01 8216.8437 3007500 3007500 -1781.2533 97920.754 1.2272094 299.78618 5014.0951 2167.5723 0 0 21188.437 37813.197 -211.58191 -207936.92 -141753.62 8209.5552 3007600 3007600 -1670.7599 97920.754 1.2272094 301.71104 5058.4294 2132.182 0 0 21197.843 37568.228 -211.58191 -207942.08 -141985.39 8262.2669 3007700 3007700 -1466.1085 97920.754 1.2272094 294.94695 4951.4731 2049.6151 0 0 21259.861 37815.24 -211.58191 -207933.79 -141857.6 8077.0342 3007800 3007800 -1237.4154 97920.754 1.2272094 295.80406 5038.9653 2195.3132 0 0 21307.834 37597.969 -211.58191 -207945.94 -141805.86 8100.506 3007900 3007900 -1447.8034 97920.754 1.2272094 298.49648 5053.818 2037.1309 0 0 21364.855 37600.528 -211.58191 -207934.84 -141878.51 8174.2371 3008000 3008000 -553.92301 97920.754 1.2272094 295.60727 4864.8399 2094.8576 0 0 21304.297 37835.408 -211.58191 -207957.05 -141857.64 8095.1171 3008100 3008100 -1702.2639 97920.754 1.2272094 296.18626 4896.3294 2119.7401 0 0 21334.291 37626.176 -211.58191 -207944.17 -141967.64 8110.9725 3008200 3008200 -1629.9911 97920.754 1.2272094 300.92366 4954.3748 2103.9382 0 0 21280.894 37584.648 -211.58191 -207953 -142029.15 8240.7047 3008300 3008300 -2044.3404 97920.754 1.2272094 297.21272 5087.4141 2060.6545 0 0 21376.02 37599.871 -211.58191 -207942.25 -141818.29 8139.0819 3008400 3008400 -1620.774 97920.754 1.2272094 303.31883 5033.5278 2078.9928 0 0 21432.131 37467.668 -211.58191 -207935.47 -141923.15 8306.2957 3008500 3008500 -860.72731 97920.754 1.2272094 301.81356 4999.6153 2118.9626 0 0 21577.501 37345.81 -211.58191 -207936.63 -141894.74 8265.0743 3008600 3008600 -1210.8216 97920.754 1.2272094 299.4585 4992.2929 2050.946 0 0 21492.285 37418.909 -211.58191 -207941.35 -141986.92 8200.5817 3008700 3008700 -1063.5132 97920.754 1.2272094 299.39533 4956.1506 2085.9195 0 0 21384.046 37438.957 -211.58191 -207941.85 -142076.77 8198.8519 3008800 3008800 -691.95477 97920.754 1.2272094 300.68372 4805.4656 2088.2052 0 0 21278.5 37656.08 -211.58191 -207922.95 -142094.7 8234.1339 3008900 3008900 -800.29095 97920.754 1.2272094 298.13411 4889.2269 2133.7753 0 0 21360.054 37627.459 -211.58191 -207930.2 -141919.68 8164.3137 3009000 3009000 -1471.972 97920.754 1.2272094 299.28276 5010.9687 2150.4525 0 0 21375.178 37590.045 -211.58191 -207933.04 -141806.4 8195.7691 3009100 3009100 -1103.0678 97920.754 1.2272094 299.09423 5033.8625 2070.3667 0 0 21395.019 37615.767 -211.58191 -207945.63 -141830.62 8190.6063 3009200 3009200 -1074.342 97920.754 1.2272094 299.59665 4928.6411 2096.19 0 0 21335.667 37653.492 -211.58191 -207942.03 -141928.04 8204.3649 3009300 3009300 -564.82888 97920.754 1.2272094 296.56978 4949.0684 2058.0347 0 0 21451.795 37606.727 -211.58191 -207942.43 -141876.81 8121.475 3009400 3009400 -1437.2966 97920.754 1.2272094 299.25671 4892.0607 2031.3032 0 0 21306.405 37753.403 -211.58191 -207943.58 -141960.41 8195.0559 3009500 3009500 -1540.2822 97920.754 1.2272094 297.77027 4945.0985 2077.662 0 0 21173.868 37806.058 -211.58191 -207933.74 -141931.05 8154.3501 3009600 3009600 -1379.2398 97920.754 1.2272094 294.86707 5017.3667 2089.5986 0 0 21367.053 37582.748 -211.58191 -207929.32 -141872.55 8074.8469 3009700 3009700 -1558.9764 97920.754 1.2272094 299.81929 4950.928 2015.664 0 0 21334.046 37576.856 -211.58191 -207941.81 -142064.32 8210.462 3009800 3009800 -1486.1428 97920.754 1.2272094 297.00344 4952.0239 2099.507 0 0 21275.675 37589.759 -211.58191 -207943.35 -142026.39 8133.3507 3009900 3009900 -2550.1076 97920.754 1.2272094 301.61746 5075.2685 2075.1447 0 0 21288.84 37456.613 -211.58191 -207935.68 -142039.82 8259.7044 3010000 3010000 -2024.2229 97920.754 1.2272094 298.9611 5061.6296 2131.5335 0 0 21360.754 37530.334 -211.58191 -207942.07 -141857.81 8186.9607 Loop time of 331.99 on 32 procs for 10000 steps with 9188 atoms Performance: 2.602 ns/day, 9.222 hours/ns, 30.121 timesteps/s 99.5% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.751 | 33.413 | 36.045 | 18.1 | 10.06 Bond | 0.13373 | 0.14533 | 0.16657 | 2.3 | 0.04 Kspace | 13.45 | 16.191 | 18.638 | 25.2 | 4.88 Neigh | 3.4159 | 3.4199 | 3.4233 | 0.1 | 1.03 Comm | 5.2119 | 5.4297 | 5.6423 | 4.6 | 1.64 Output | 0.016236 | 0.016377 | 0.018154 | 0.3 | 0.00 Modify | 272.88 | 272.96 | 273.08 | 0.4 | 82.22 Other | | 0.4123 | | | 0.12 Nlocal: 287.125 ave 326 max 251 min Histogram: 1 1 1 5 8 9 6 0 0 1 Nghost: 7179.03 ave 7255 max 7117 min Histogram: 4 4 2 6 4 3 1 2 2 4 Neighs: 154749 ave 181738 max 133228 min Histogram: 1 1 2 10 7 6 4 0 0 1 FullNghs: 309498 ave 360310 max 266471 min Histogram: 1 1 2 9 7 8 3 0 0 1 Total # of neighbors = 9903942 Ave neighs/atom = 1077.9214 Ave special neighs/atom = 1.9037875 Neighbor list builds = 508 Dangerous builds = 0 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 Total wall time: 16:36:16