#------------------------------------------------------------------------------- # 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 6 6 0 2.6 0 2.6 fix ad1 all ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF3 all adf 200 3 6 6 0 3.6 0 3.6 fix ad3 all ave/time 1 10000 10000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 all adf 200 5 6 6 0 2.7 0 2.7 fix ad4 all ave/time 1 10000 10000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 all adf 200 1 6 6 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 8 6 6 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) = 0.25725581 grid = 36 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0030423457 estimated relative force accuracy = 9.1619338e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9000 3024 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 = 7 5 10 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/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 Per MPI rank memory allocation (min/avg/max) = 14.72 | 15.12 | 15.36 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 2000000 2000000 29059.061 97112.971 1.2515496 206.95723 48.60481 60.67225 0 0 23171.812 19829.591 -213.18523 -219094.86 -175984.18 5513.237 2000100 2000100 207.43388 97112.971 1.2515496 274.45749 3910.8717 1780.5526 0 0 24689.843 11229.772 -213.18523 -219163.34 -177552.3 7311.4101 2000200 2000200 -2574.7052 97112.971 1.2515496 286.98484 4359.3366 2136.8764 0 0 24689.458 10530.829 -213.18523 -219162.42 -177445.92 7645.1324 2000300 2000300 -1751.7965 97112.971 1.2515496 289.37669 4138.9964 1885.8922 0 0 24545.732 11468.109 -213.18523 -219127.58 -177088.85 7708.8501 2000400 2000400 -1690.9618 97112.971 1.2515496 293.46499 4244.609 2156.4111 0 0 24628.913 11285.224 -213.18523 -219143.35 -176828.19 7817.7604 2000500 2000500 -1837.4087 97112.971 1.2515496 299.56851 4334.5221 1960.5284 0 0 24546.586 11552.683 -213.18523 -219121.41 -176727.09 7980.3551 2000600 2000600 -831.78426 97112.971 1.2515496 297.71008 4253.8493 2030.6468 0 0 24686.052 11524.386 -213.18523 -219116.09 -176621.15 7930.8475 2000700 2000700 -1219.5529 97112.971 1.2515496 298.38701 4443.6529 1926.9587 0 0 24978.743 11112.278 -213.18523 -219129.15 -176667.52 7948.8805 2000800 2000800 -1129.1801 97112.971 1.2515496 297.35301 4301.0898 1994.0027 0 0 24802.758 11230.666 -213.18523 -219126.62 -176798.11 7921.3352 2000900 2000900 -1213.1313 97112.971 1.2515496 296.27794 4338.5896 1961.5987 0 0 24699.798 11256.066 -213.18523 -219122.37 -176866.32 7892.6959 2001000 2001000 -2112.5436 97112.971 1.2515496 301.05022 4373.7337 1934.5543 0 0 24760.461 11086.521 -213.18523 -219126.2 -176970.93 8019.8273 2001100 2001100 -960.18081 97112.971 1.2515496 296.5286 4436.9811 2021.7582 0 0 25002.861 10871.462 -213.18523 -219122.09 -176789.03 7899.3736 2001200 2001200 -2137.7886 97112.971 1.2515496 300.30672 4494.566 2045.634 0 0 24600.635 11174.984 -213.18523 -219123.32 -176807.5 8000.0206 2001300 2001300 -1406.0904 97112.971 1.2515496 299.40665 4509.416 1956.1166 0 0 24860.666 11040.401 -213.18523 -219128.13 -176761.53 7976.0433 2001400 2001400 -1837.0082 97112.971 1.2515496 297.9599 4456.5672 1906.6152 0 0 24659.317 11299.839 -213.18523 -219124.49 -176802.15 7937.5025 2001500 2001500 -1890.045 97112.971 1.2515496 297.31398 4562.4956 2090.9456 0 0 24849.553 10776.644 -213.18523 -219135.74 -176856.1 7920.2957 2001600 2001600 -1521.9917 97112.971 1.2515496 303.74423 4661.7117 2040.2027 0 0 25276.785 10153.245 -213.18523 -219145.55 -177013.61 8091.5943 2001700 2001700 -1724.9551 97112.971 1.2515496 296.03643 4569.287 2001.2416 0 0 24898.615 10876.492 -213.18523 -219138.53 -176792.89 7886.2623 2001800 2001800 -1275.7562 97112.971 1.2515496 300.49301 4575.3696 1984.5966 0 0 24944.151 10679.691 -213.18523 -219124.19 -176940.38 8004.9834 2001900 2001900 -1947.8474 97112.971 1.2515496 297.26976 4547.8513 2097.8914 0 0 24625.883 10885.194 -213.18523 -219133.97 -176977.15 7919.1177 2002000 2002000 -1241.448 97112.971 1.2515496 298.76132 4551.3911 2056.0576 0 0 24933.627 10541.379 -213.18523 -219143.12 -177060.66 7958.852 2002100 2002100 -1024.6655 97112.971 1.2515496 295.83849 4649.6573 2047.1078 0 0 25026.683 10564.342 -213.18523 -219140.86 -176853.07 7880.9894 2002200 2002200 -1572.9527 97112.971 1.2515496 299.92338 4595.3817 2057.9337 0 0 24846.942 10794.395 -213.18523 -219136.83 -176842.17 7989.8088 2002300 2002300 -2532.1649 97112.971 1.2515496 298.72856 4731.5164 2056.8865 0 0 24837.317 10613.636 -213.18523 -219123.1 -176883.74 7957.9792 2002400 2002400 -2550.4069 97112.971 1.2515496 300.59601 4734.3211 1967.652 0 0 24900.7 10533.873 -213.18523 -219140.2 -177003.65 8007.7273 2002500 2002500 -1667.6777 97112.971 1.2515496 295.71506 4737.9397 2036.3733 0 0 25034.31 10462.928 -213.18523 -219138.93 -176867.38 7877.7012 2002600 2002600 -1264.2338 97112.971 1.2515496 300.54616 4661.6033 2065.354 0 0 25020.644 10556.437 -213.18523 -219128.29 -176824.25 8006.3993 2002700 2002700 -1893.659 97112.971 1.2515496 301.60639 4761.8747 2080.7638 0 0 24896.755 10586.011 -213.18523 -219130.31 -176804.9 8034.6433 2002800 2002800 -2461.4199 97112.971 1.2515496 300.1694 4789.8053 2054.8278 0 0 24860.221 10563.056 -213.18523 -219133.67 -176865.76 7996.3627 2002900 2002900 -1852.0288 97112.971 1.2515496 298.22714 4765.9147 2026.513 0 0 24786.646 10655.383 -213.18523 -219130.45 -176895.99 7944.6218 2003000 2003000 -1649.3821 97112.971 1.2515496 296.70368 4754.1291 2060.6813 0 0 25106.85 10256.935 -213.18523 -219140.06 -176961.47 7904.0376 2003100 2003100 -1713.48 97112.971 1.2515496 296.61172 4696.1013 2075.7336 0 0 24960.412 10383.225 -213.18523 -219132.6 -177017.13 7901.5877 2003200 2003200 -2199.603 97112.971 1.2515496 297.11411 4780.2151 1983.513 0 0 24797.113 10563.653 -213.18523 -219125 -177000.5 7914.9711 2003300 2003300 -1778.7893 97112.971 1.2515496 301.4699 4926.2059 2032.6334 0 0 25066.751 10219.093 -213.18523 -219139.24 -176894.56 8031.0072 2003400 2003400 -2162.9118 97112.971 1.2515496 301.03018 4785.0178 2018.6363 0 0 24840.014 10609.888 -213.18523 -219123.05 -176869.5 8019.2934 2003500 2003500 -1438.3 97112.971 1.2515496 298.10387 4806.2968 2047.741 0 0 25131.551 10226.931 -213.18523 -219132.35 -176919.83 7941.3379 2003600 2003600 -2267.2907 97112.971 1.2515496 298.68568 4828.6004 2119.7359 0 0 24827.821 10396.04 -213.18523 -219133.36 -176961.16 7956.8371 2003700 2003700 -1169.3285 97112.971 1.2515496 300.7494 4748.2808 2008.3425 0 0 25076.439 10237.238 -213.18523 -219127.59 -177057.29 8011.8134 2003800 2003800 -1581.5196 97112.971 1.2515496 294.06526 4770.4912 2082.7788 0 0 25111.878 10117.479 -213.18523 -219129.36 -177046.73 7833.7513 2003900 2003900 -2026.9894 97112.971 1.2515496 296.61123 4887.2371 2048.6962 0 0 25209.294 9858.8776 -213.18523 -219135.73 -177131.63 7901.5746 2004000 2004000 -1688.5231 97112.971 1.2515496 299.00348 4799.8045 2019.9176 0 0 24991.698 10218.03 -213.18523 -219121.31 -177091.86 7965.3031 2004100 2004100 -1987.1573 97112.971 1.2515496 300.49355 4802.1524 2095.0226 0 0 24997.334 10162.662 -213.18523 -219140.07 -177082.89 8004.9977 2004200 2004200 -772.91839 97112.971 1.2515496 298.17959 4721.9319 2144.7273 0 0 25212.56 10042.485 -213.18523 -219142.24 -177020.53 7943.3549 2004300 2004300 -1487.6572 97112.971 1.2515496 294.67516 4948.3725 2104.5205 0 0 25402.897 9708.5423 -213.18523 -219136.25 -176971.92 7849.9986 2004400 2004400 -1593.4881 97112.971 1.2515496 297.78476 4826.827 2047.9546 0 0 25347.294 9839.3605 -213.18523 -219141.54 -177080.1 7932.8368 2004500 2004500 -1730.2435 97112.971 1.2515496 298.31809 4902.5715 2052.5339 0 0 25265.329 9905.7686 -213.18523 -219131.02 -177004.82 7947.0445 2004600 2004600 -1055.1516 97112.971 1.2515496 302.28549 4817.7976 2087.5329 0 0 25298.264 9924.9002 -213.18523 -219136.74 -177008.25 8052.7342 2004700 2004700 -1280.6067 97112.971 1.2515496 297.13093 4932.2821 2096.8175 0 0 25485.586 9668.5268 -213.18523 -219143.55 -176960.33 7915.4192 2004800 2004800 -1601.0517 97112.971 1.2515496 297.69946 4892.4894 2080.1351 0 0 25116.359 9932.3768 -213.18523 -219132.53 -177111.17 7930.5646 2004900 2004900 -1258.9198 97112.971 1.2515496 297.862 4901.9161 2042.9694 0 0 25385.004 9691.2663 -213.18523 -219151.25 -177130.09 7934.8946 2005000 2005000 -509.83542 97112.971 1.2515496 295.87246 4725.447 2094.5675 0 0 25184.311 10101.714 -213.18523 -219131.96 -177025.92 7881.8942 2005100 2005100 -2231.8042 97112.971 1.2515496 298.70053 4947.8849 2087.2231 0 0 25235.351 9870.2354 -213.18523 -219130.75 -176990.06 7957.2327 2005200 2005200 -1726.6776 97112.971 1.2515496 302.38672 4949.3343 2062.4355 0 0 25123.306 9956.9315 -213.18523 -219129.89 -177037.89 8055.431 2005300 2005300 -1638.7141 97112.971 1.2515496 299.41626 4882.0982 2083.4589 0 0 25290.817 9701.5551 -213.18523 -219138.51 -177180.58 7976.2992 2005400 2005400 -1369.3955 97112.971 1.2515496 299.04451 4945.5428 2113.143 0 0 25514.03 9300.7555 -213.18523 -219133.75 -177260.28 7966.396 2005500 2005500 -1419.4018 97112.971 1.2515496 295.42387 4935.6971 2089.6863 0 0 25393.926 9572.7178 -213.18523 -219141.48 -177149.46 7869.9439 2005600 2005600 -371.98514 97112.971 1.2515496 300.8142 4856.7085 2065.2825 0 0 25428.733 9615.8782 -213.18523 -219127.29 -177160.69 8013.5397 2005700 2005700 -1768.4331 97112.971 1.2515496 301.17463 4887.4113 2035.0592 0 0 25151.177 9977.8474 -213.18523 -219138.95 -177087.45 8023.1413 2005800 2005800 -1891.779 97112.971 1.2515496 297.4993 4969.4139 2066.8534 0 0 25129.895 9988.1082 -213.18523 -219135.65 -176981.37 7925.2323 2005900 2005900 -1685.304 97112.971 1.2515496 300.10728 4809.5082 2052.3952 0 0 25055.754 10008.817 -213.18523 -219134.47 -177208 7994.7078 2006000 2006000 -2190.8713 97112.971 1.2515496 293.91176 4917.1244 2163.9988 0 0 24966.752 9947.671 -213.18523 -219132.25 -177136.7 7829.6622 2006100 2006100 -2102.2717 97112.971 1.2515496 298.44387 4908.0497 2099.8416 0 0 25067.417 9891.7195 -213.18523 -219127.38 -177160.35 7950.3953 2006200 2006200 -1978.0545 97112.971 1.2515496 296.78236 4929.2903 2200.4642 0 0 25193.5 9777.832 -213.18523 -219129.98 -177028.89 7906.1334 2006300 2006300 -1063.576 97112.971 1.2515496 301.77829 4904.7151 2159.9086 0 0 25214.511 9731.2347 -213.18523 -219143.42 -177133.05 8039.2225 2006400 2006400 -2246.629 97112.971 1.2515496 295.40209 4996.0959 2079.4693 0 0 25220.774 9773.8908 -213.18523 -219134.28 -177064.05 7869.3639 2006500 2006500 -2023.949 97112.971 1.2515496 294.36226 4924.0084 2039.1852 0 0 25116.898 9856.3452 -213.18523 -219126.17 -177189.73 7841.6633 2006600 2006600 -2041.6306 97112.971 1.2515496 294.60651 4843.8367 2036.1517 0 0 25039.29 10084.596 -213.18523 -219140.09 -177136.21 7848.17 2006700 2006700 -2424.0675 97112.971 1.2515496 299.60456 4937.0919 2073.307 0 0 25067.203 9912.8144 -213.18523 -219139.1 -177148.68 7981.3156 2006800 2006800 -2038.2524 97112.971 1.2515496 300.33233 4897.4769 2090.5207 0 0 25099.643 9902.6959 -213.18523 -219137.58 -177147.25 8000.7029 2006900 2006900 -1691.3952 97112.971 1.2515496 298.43206 4819.9593 2037.4018 0 0 24851.66 10277.422 -213.18523 -219132.65 -177146.21 7950.0806 2007000 2007000 -1091.5781 97112.971 1.2515496 296.28697 4871.2712 2130.8226 0 0 25253.691 9739.0243 -213.18523 -219138.68 -177143.87 7892.9365 2007100 2007100 -1074.4887 97112.971 1.2515496 294.01323 4850.9828 2096.324 0 0 25344.246 9640.0817 -213.18523 -219138.35 -177206.71 7832.3651 2007200 2007200 -1572.2353 97112.971 1.2515496 293.3085 4860.8707 2034.7732 0 0 25208.3 9820.6949 -213.18523 -219139.01 -177214.37 7813.5915 2007300 2007300 -584.13791 97112.971 1.2515496 299.03342 4880.367 2069.1881 0 0 25411.549 9577.6757 -213.18523 -219134.26 -177195.48 7966.1005 2007400 2007400 -2050.1384 97112.971 1.2515496 297.35146 5014.8897 2120.7491 0 0 25344.647 9573.8918 -213.18523 -219135.41 -177081.23 7921.294 2007500 2007500 -2044.6057 97112.971 1.2515496 300.93278 4937.856 2108.6394 0 0 25250.094 9661.4929 -213.18523 -219133.24 -177175.16 8016.6985 2007600 2007600 -2076.9202 97112.971 1.2515496 298.85733 4936.477 2077.2992 0 0 25271.725 9674.0066 -213.18523 -219133.67 -177174.16 7961.4097 2007700 2007700 -1891.4234 97112.971 1.2515496 294.59576 4863.3264 2055.1641 0 0 25133.848 9888.8421 -213.18523 -219135.24 -177194.06 7847.8835 2007800 2007800 -1861.1272 97112.971 1.2515496 293.80653 4954.7234 2083.0749 0 0 25397.669 9489.1822 -213.18523 -219146.37 -177221.72 7826.859 2007900 2007900 -1322.5086 97112.971 1.2515496 297.94965 4924.317 2064.2273 0 0 25401.644 9556.5785 -213.18523 -219142.58 -177195.81 7937.2296 2008000 2008000 -1837.7851 97112.971 1.2515496 298.97693 5077.7708 2141.426 0 0 25451.989 9348.5598 -213.18523 -219129.59 -177109.84 7964.5956 2008100 2008100 -1691.3114 97112.971 1.2515496 298.04691 4931.8353 2039.21 0 0 25179.593 9881.5787 -213.18523 -219126.49 -177094.27 7939.8205 2008200 2008200 -1519.672 97112.971 1.2515496 298.80532 5005.47 2089.4993 0 0 25407.839 9468.9638 -213.18523 -219133.45 -177161.68 7960.0241 2008300 2008300 -631.03492 97112.971 1.2515496 292.4055 4919.1148 2130.6535 0 0 25507.825 9419.6156 -213.18523 -219132.59 -177155.38 7789.5361 2008400 2008400 -1632.8726 97112.971 1.2515496 295.99677 4939.8697 2109.2898 0 0 25379.158 9424.9876 -213.18523 -219132.64 -177279.34 7885.2057 2008500 2008500 -2160.1669 97112.971 1.2515496 300.65117 4948.7819 2131.8704 0 0 25077.541 9651.0931 -213.18523 -219140.75 -177331.47 8009.1967 2008600 2008600 -787.02087 97112.971 1.2515496 301.22313 4843.978 2044.1816 0 0 25301.378 9686.0389 -213.18523 -219151.44 -177275.87 8024.4335 2008700 2008700 -2014.3024 97112.971 1.2515496 300.66564 5027.3521 2036.1784 0 0 25316.355 9487.6184 -213.18523 -219134.42 -177266.91 8009.5822 2008800 2008800 -2034.2091 97112.971 1.2515496 297.71321 5034.1445 2077.7608 0 0 25204.396 9624.1657 -213.18523 -219138.15 -177197.68 7930.9308 2008900 2008900 -1302.6933 97112.971 1.2515496 299.19163 4921.4348 2155.0406 0 0 25231.357 9570.2142 -213.18523 -219135.11 -177257.06 7970.3152 2009000 2009000 -2704.5304 97112.971 1.2515496 297.34288 5033.9816 2070.7741 0 0 25025.236 9737.7032 -213.18523 -219137.45 -177269.75 7921.0656 2009100 2009100 -1503.5886 97112.971 1.2515496 293.03137 4900.1767 2102.1997 0 0 25105.07 9857.1956 -213.18523 -219145.08 -177180.43 7806.2089 2009200 2009200 -2256.6334 97112.971 1.2515496 301.24061 4913.9896 2085.4784 0 0 25030.801 9858.4698 -213.18523 -219142.04 -177253.31 8024.8989 2009300 2009300 -1205.6885 97112.971 1.2515496 299.21357 4965.0899 2091.648 0 0 25330.392 9619.348 -213.18523 -219140.4 -177133.92 7970.8997 2009400 2009400 -2596.3368 97112.971 1.2515496 295.5919 5012.2817 2045.1407 0 0 24840.932 10184.098 -213.18523 -219135.07 -177052.62 7874.4203 2009500 2009500 -2159.4304 97112.971 1.2515496 294.16922 4980.526 2129.104 0 0 25145.744 9816.9571 -213.18523 -219111.48 -177039.14 7836.5208 2009600 2009600 -412.33288 97112.971 1.2515496 294.24365 4802.2194 2162.0576 0 0 25254.623 9786.8389 -213.18523 -219137.57 -177131.83 7838.5034 2009700 2009700 -2080.3045 97112.971 1.2515496 296.20257 4993.8882 2082.823 0 0 25092.484 9762.1975 -213.18523 -219143.23 -177211.84 7890.6882 2009800 2009800 -2392.944 97112.971 1.2515496 298.04451 5165.2275 2008.9287 0 0 25424.542 9330.6844 -213.18523 -219138.78 -177209.4 7939.7567 2009900 2009900 -2446.6873 97112.971 1.2515496 301.08612 5068.0966 2035.6358 0 0 25286.517 9582.2479 -213.18523 -219131.23 -177158.73 8020.7836 2010000 2010000 -2314.546 97112.971 1.2515496 300.78209 5127.5196 2043.8594 0 0 25114.4 9730.1016 -213.18523 -219134.74 -177118.86 8012.6842 Loop time of 446.586 on 16 procs for 10000 steps with 8938 atoms Performance: 1.935 ns/day, 12.405 hours/ns, 22.392 timesteps/s 99.4% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.304 | 53.297 | 58.609 | 46.9 | 11.93 Bond | 0.1794 | 0.21274 | 0.24587 | 3.7 | 0.05 Kspace | 14.52 | 20.042 | 25.687 | 75.6 | 4.49 Neigh | 5.9543 | 5.9641 | 5.973 | 0.3 | 1.34 Comm | 2.6276 | 3.1845 | 3.612 | 15.6 | 0.71 Output | 0.013533 | 0.013648 | 0.014677 | 0.2 | 0.00 Modify | 363.44 | 363.48 | 363.53 | 0.2 | 81.39 Other | | 0.3891 | | | 0.09 Nlocal: 558.625 ave 585 max 537 min Histogram: 3 1 1 1 2 3 3 0 1 1 Nghost: 8633.88 ave 8705 max 8516 min Histogram: 1 0 0 2 2 2 1 5 2 1 Neighs: 295171 ave 308282 max 279177 min Histogram: 2 1 1 0 1 2 3 3 1 2 FullNghs: 590341 ave 619953 max 559972 min Histogram: 2 1 1 1 0 6 2 1 1 1 Total # of neighbors = 9445458 Ave neighs/atom = 1056.7753 Ave special neighs/atom = 1.8722309 Neighbor list builds = 501 Dangerous builds = 0 unfix 1 unfix ad1 unfix ad3 unfix ad4 unfix ad5 unfix ad6 Total wall time: 12:12:04