#------------------------------------------------------------------------------- # 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 all 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 all ave/time 1 20000 20000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 all adf 100 6 7 7 0 3.3 0 3.3 fix ad2 all ave/time 1 20000 20000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 all adf 100 3 7 7 0 3.5 0 3.5 fix ad3 all ave/time 1 20000 20000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 all adf 100 5 7 7 0 3.0 0 3.0 fix ad4 all ave/time 1 20000 20000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 all adf 100 1 7 7 0 3.9 0 3.9 fix ad5 all ave/time 1 20000 20000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 all adf 100 9 7 7 0 4.8 0 4.8 fix ad6 all ave/time 1 20000 20000 c_myADF6[*] file tmp6.adf mode vector timestep 0.5 run 20000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25692855 grid = 30 30 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0029052084 estimated relative force accuracy = 8.7489488e-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 | 14.68 | 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 20000 10000 28460.16 98060.452 1.2254611 208.11097 40.573271 103.51482 0 0 18753.948 48478.243 -211.28049 -207855.25 -140478.97 5699.0569 20100 10050 5774.4903 98060.452 1.2254611 270.17125 3165.9807 3169.8051 0 0 19759.11 39806.359 -211.28049 -207952.36 -142051.1 7398.5591 20200 10100 -616.1475 98060.452 1.2254611 274.97445 3823.3047 1565.8981 0 0 20410.915 40129.966 -211.28049 -207926.63 -141996.55 7530.0935 20300 10150 -707.97042 98060.452 1.2254611 279.07854 3734.0273 1448.2031 0 0 20613.504 40191.24 -211.28049 -207876.14 -141889.17 7642.4826 20400 10200 -992.81238 98060.452 1.2254611 286.23192 3959.8384 2267.1021 0 0 20593.728 39242.002 -211.28049 -207925.21 -141862.53 7838.3758 20500 10250 -1710.8733 98060.452 1.2254611 288.77009 3994.4311 1854.6121 0 0 20536.272 39802.019 -211.28049 -207907.67 -141720.33 7907.8829 20600 10300 -2054.2868 98060.452 1.2254611 292.38894 4107.2717 2018.6138 0 0 20666.974 39498.452 -211.28049 -207910.84 -141619.53 8006.9839 20700 10350 -833.07619 98060.452 1.2254611 292.2057 3993.3468 1867.4853 0 0 20784.071 39831.904 -211.28049 -207910.2 -141433.4 8001.966 20800 10400 -225.88439 98060.452 1.2254611 297.52015 4055.2385 2075.8885 0 0 20943.873 39429.927 -211.28049 -207917.29 -141412.36 8147.5006 20900 10450 -512.58596 98060.452 1.2254611 300.71291 4045.0874 1936.7049 0 0 20830.388 39732.435 -211.28049 -207904.76 -141360.14 8234.9335 21000 10500 -1079.5554 98060.452 1.2254611 297.75324 4140.5583 1979.8764 0 0 20851.512 39775.688 -211.28049 -207911.92 -141164.29 8153.8836 21100 10550 -293.75208 98060.452 1.2254611 300.08899 4062.1172 2061.6288 0 0 20685.001 39945.239 -211.28049 -207901.38 -141147.4 8217.8476 21200 10600 -802.66674 98060.452 1.2254611 301.38065 4148.3458 1971.7827 0 0 20756.817 39888.144 -211.28049 -207902.83 -141137.74 8253.2192 21300 10650 -745.56964 98060.452 1.2254611 302.86391 4143.2365 1999.6266 0 0 20722.682 39846.721 -211.28049 -207896.08 -141183.81 8293.8379 21400 10700 -219.78122 98060.452 1.2254611 300.68932 4167.7601 2033.2757 0 0 21010.559 39499.201 -211.28049 -207905.75 -141194.96 8234.2874 21500 10750 -689.26903 98060.452 1.2254611 301.28335 4227.616 2030.4604 0 0 21123.518 39207.38 -211.28049 -207906.94 -141317.97 8250.5547 21600 10800 -1362.2785 98060.452 1.2254611 298.0568 4250.9149 2058.0478 0 0 20806.643 39453.592 -211.28049 -207898.62 -141329.42 8162.1967 21700 10850 -589.7221 98060.452 1.2254611 300.72189 4146.6754 2026.0614 0 0 20954.54 39286.804 -211.28049 -207897.69 -141483.61 8235.1794 21800 10900 -536.94617 98060.452 1.2254611 298.73275 4286.0182 2099.445 0 0 21018.617 38985.966 -211.28049 -207901.46 -141511.42 8180.7074 21900 10950 -144.92549 98060.452 1.2254611 294.47868 4218.6344 2077.8982 0 0 21094.849 39041.952 -211.28049 -207886.19 -141452.85 8064.2109 22000 11000 -1305.0341 98060.452 1.2254611 295.41799 4259.6969 1981.0472 0 0 20931.348 39219.319 -211.28049 -207890.62 -141499.21 8089.9335 22100 11050 -986.81298 98060.452 1.2254611 295.9628 4319.6249 2069.0602 0 0 21026.228 38985.226 -211.28049 -207893.47 -141493.34 8104.8531 22200 11100 -256.08818 98060.452 1.2254611 296.39425 4275.0405 2057.1531 0 0 21164.214 38930.96 -211.28049 -207889.71 -141462.35 8116.6681 22300 11150 -180.81635 98060.452 1.2254611 297.25426 4341.0028 2083.7806 0 0 21472.601 38577.574 -211.28049 -207917.73 -141442.77 8140.2193 22400 11200 -564.31649 98060.452 1.2254611 299.5011 4331.5867 1988.3672 0 0 21166.692 38938.229 -211.28049 -207901.97 -141477.1 8201.7484 22500 11250 -568.10219 98060.452 1.2254611 300.43025 4371.0409 2112.4767 0 0 21215.362 38732.402 -211.28049 -207911.67 -141480.39 8227.1928 22600 11300 -781.9612 98060.452 1.2254611 301.32399 4344.2417 1988.8498 0 0 21117.953 38955.131 -211.28049 -207898.64 -141492.47 8251.6677 22700 11350 -984.97287 98060.452 1.2254611 298.86274 4437.729 2086.9925 0 0 21154.319 38789.12 -211.28049 -207896.1 -141427.94 8184.2671 22800 11400 -1240.8596 98060.452 1.2254611 296.56202 4445.6089 2064.3466 0 0 21048.512 38963.092 -211.28049 -207904.31 -141382.76 8121.2625 22900 11450 -866.9643 98060.452 1.2254611 301.44081 4410.7283 2020.5988 0 0 21175.516 38758.947 -211.28049 -207912.85 -141547.06 8254.8667 23000 11500 -851.94532 98060.452 1.2254611 295.39653 4462.3571 2036.6408 0 0 21169.15 38815.114 -211.28049 -207911.27 -141428.01 8089.346 23100 11550 -1149.3367 98060.452 1.2254611 298.68709 4424.0617 2019.1553 0 0 21126.721 38783.037 -211.28049 -207910.17 -141557.2 8179.457 23200 11600 -1279.0818 98060.452 1.2254611 295.83037 4593.2144 2063.8773 0 0 21217.641 38521.679 -211.28049 -207910.71 -141514.3 8101.2264 23300 11650 -1760.7372 98060.452 1.2254611 298.63998 4481.0642 1969.9147 0 0 20990.872 38843.799 -211.28049 -207908.05 -141622.4 8178.1668 23400 11700 -1163.7338 98060.452 1.2254611 295.92312 4444.0924 2152.4792 0 0 21010.775 38719.51 -211.28049 -207895.83 -141568.97 8103.7664 23500 11750 -1551.5559 98060.452 1.2254611 293.01443 4554.5578 2027.2496 0 0 21004.412 38829.089 -211.28049 -207889.32 -141474.01 8024.1128 23600 11800 -1692.9357 98060.452 1.2254611 298.36855 4592.6331 2095.8543 0 0 21058.576 38612.953 -211.28049 -207906.83 -141546.82 8170.7339 23700 11850 -763.91468 98060.452 1.2254611 298.69432 4615.2853 2130.1031 0 0 21233.111 38455.493 -211.28049 -207913.3 -141479.3 8179.655 23800 11900 -1205.7702 98060.452 1.2254611 300.96977 4504.0402 2028.0473 0 0 21027.495 38838.536 -211.28049 -207905.29 -141507.17 8241.9675 23900 11950 -938.72758 98060.452 1.2254611 297.85496 4574.6697 2111.6405 0 0 21257.286 38537.083 -211.28049 -207905.44 -141424.76 8156.6692 24000 12000 -165.29637 98060.452 1.2254611 298.01703 4557.3942 2064.888 0 0 21238.953 38579.573 -211.28049 -207907.99 -141467.18 8161.1076 24100 12050 -1374.5129 98060.452 1.2254611 298.9255 4605.9255 2083.4116 0 0 21065.223 38609.405 -211.28049 -207911.64 -141547.67 8185.9858 24200 12100 -2029.4162 98060.452 1.2254611 300.10457 4644.2489 2107.1879 0 0 20991.142 38531.309 -211.28049 -207905.26 -141631.37 8218.2741 24300 12150 -1078.5379 98060.452 1.2254611 299.52567 4546.6494 2016.3862 0 0 21102.99 38602.91 -211.28049 -207918.23 -141649.29 8202.4212 24400 12200 -667.91145 98060.452 1.2254611 294.76187 4501.394 2068.3558 0 0 21156.311 38638.204 -211.28049 -207906.53 -141542.26 8071.9659 24500 12250 -1301.8359 98060.452 1.2254611 300.30763 4570.2144 2026.7551 0 0 21064.863 38547.481 -211.28049 -207910.24 -141700.92 8223.835 24600 12300 -1173.7242 98060.452 1.2254611 298.94444 4580.7691 2098.8121 0 0 20985.565 38559.433 -211.28049 -207907.15 -141682.57 8186.5045 24700 12350 -1739.5204 98060.452 1.2254611 295.18954 4578.6084 2144.1054 0 0 21073.842 38511.36 -211.28049 -207909.61 -141601.69 8083.6777 24800 12400 -1305.678 98060.452 1.2254611 302.11734 4514.196 2009.4264 0 0 20953.48 38646.137 -211.28049 -207918.55 -141795.31 8273.3933 24900 12450 -1274.4239 98060.452 1.2254611 298.03156 4645.2824 2097.6578 0 0 21210.931 38272.171 -211.28049 -207915.36 -141689.32 8161.5053 25000 12500 -644.23195 98060.452 1.2254611 296.90605 4609.1729 2175.4695 0 0 21351.908 38099.411 -211.28049 -207900.06 -141664.1 8130.6837 25100 12550 -1344.1425 98060.452 1.2254611 295.73099 4577.1162 2156.8997 0 0 21116.678 38417.59 -211.28049 -207906.13 -141637.84 8098.5049 25200 12600 -1041.5174 98060.452 1.2254611 294.0277 4654.7433 2054.5395 0 0 21306.393 38296.22 -211.28049 -207897.75 -141585.86 8051.8608 25300 12650 -273.54491 98060.452 1.2254611 299.49367 4472.532 2077.9716 0 0 21258.663 38388.308 -211.28049 -207894.5 -141697.03 8201.5449 25400 12700 -1295.553 98060.452 1.2254611 299.72884 4648.0705 2151.8125 0 0 21178.566 38263.943 -211.28049 -207902.8 -141660.41 8207.985 25500 12750 -13.468599 98060.452 1.2254611 299.57227 4486.03 2163.3413 0 0 21414.088 38208.503 -211.28049 -207905.9 -141633.94 8203.6973 25600 12800 -1571.369 98060.452 1.2254611 301.819 4660.488 2045.4513 0 0 21095.953 38405.797 -211.28049 -207895.6 -141687.91 8265.2234 25700 12850 -1051.2224 98060.452 1.2254611 300.47427 4636.9803 2187.8167 0 0 21173.125 38215.04 -211.28049 -207901.86 -141688.89 8228.3984 25800 12900 -1284.9409 98060.452 1.2254611 296.27797 4603.9477 2023.6137 0 0 21164.822 38441.297 -211.28049 -207895.17 -141661.49 8113.4839 25900 12950 -1861.7647 98060.452 1.2254611 300.10757 4684.4864 2146.6507 0 0 21077.27 38166.547 -211.28049 -207906.18 -141831.23 8218.3564 26000 13000 -1684.0321 98060.452 1.2254611 296.43487 4632.1238 2016.2957 0 0 21183.983 38304.277 -211.28049 -207896.16 -141759.48 8117.7804 26100 13050 -1986.4564 98060.452 1.2254611 297.22173 4706.7536 2111.8754 0 0 21107.575 38195.924 -211.28049 -207895.22 -141773.1 8139.3286 26200 13100 -1386.9857 98060.452 1.2254611 296.78438 4682.4359 2189.6651 0 0 21135.913 38175.063 -211.28049 -207902.57 -141719.49 8127.3518 26300 13150 -1288.7579 98060.452 1.2254611 297.00025 4695.4561 1996.0608 0 0 21247.747 38294.994 -211.28049 -207898 -141663.74 8133.2633 26400 13200 -1765.9951 98060.452 1.2254611 301.90616 4673.7407 2121.978 0 0 21087.244 38261.26 -211.28049 -207916.69 -141772.47 8267.6102 26500 13250 -2446.5258 98060.452 1.2254611 298.31947 4731.1986 2064.6246 0 0 21023.428 38413.091 -211.28049 -207909.95 -141677.61 8169.3898 26600 13300 -1893.6362 98060.452 1.2254611 297.92164 4744.5293 2026.9483 0 0 21206.528 38251.648 -211.28049 -207904.01 -141674.35 8158.4953 26700 13350 -855.2834 98060.452 1.2254611 297.74824 4654.6356 2118.3242 0 0 21186.472 38270.562 -211.28049 -207903.98 -141673.98 8153.7469 26800 13400 -1326.7823 98060.452 1.2254611 297.53857 4652.3065 2092.1459 0 0 21073.791 38411.354 -211.28049 -207896.37 -141666.78 8148.0051 26900 13450 -1149.1646 98060.452 1.2254611 297.18398 4673.3708 2068.1268 0 0 21170.404 38336.483 -211.28049 -207901.91 -141653.53 8138.2947 27000 13500 -1798.5618 98060.452 1.2254611 297.1768 4748.565 2112.6194 0 0 21232.581 38166.043 -211.28049 -207904.6 -141644.8 8138.098 27100 13550 -1063.2398 98060.452 1.2254611 300.7615 4656.5971 2101.4771 0 0 21171.738 38252.65 -211.28049 -207900.66 -141718.2 8236.2641 27200 13600 -980.86099 98060.452 1.2254611 303.84246 4670.7936 2144.8917 0 0 21057.531 38243.425 -211.28049 -207890.76 -141774.12 8320.6351 27300 13650 -769.97896 98060.452 1.2254611 298.56434 4677.9237 2071.9017 0 0 21311.153 38200.539 -211.28049 -207900.23 -141638.71 8176.0956 27400 13700 -1641.5158 98060.452 1.2254611 300.47326 4809.6725 2168.1666 0 0 21214.504 37978.312 -211.28049 -207906.73 -141736.07 8228.3708 27500 13750 -1316.7636 98060.452 1.2254611 296.30914 4747.2977 2079.696 0 0 21275.797 38084.208 -211.28049 -207897.4 -141710.4 8114.3375 27600 13800 -933.24094 98060.452 1.2254611 296.9898 4625.2845 2140.7035 0 0 21083.196 38267.173 -211.28049 -207910.95 -141794.59 8132.9771 27700 13850 -783.29844 98060.452 1.2254611 295.57758 4615.901 2183.5203 0 0 21223.068 38109.334 -211.28049 -207916.32 -141784.49 8094.304 27800 13900 -2321.2041 98060.452 1.2254611 297.53601 4761.1913 2066.3114 0 0 20840.35 38406.286 -211.28049 -207908.66 -141834.52 8147.9349 27900 13950 -1706.1601 98060.452 1.2254611 300.56145 4708.521 2074.921 0 0 21282.581 37930.938 -211.28049 -207910.12 -141913.16 8230.7856 28000 14000 -2002.5059 98060.452 1.2254611 295.60605 4807.9535 2102.3555 0 0 21246.572 37996.035 -211.28049 -207910.31 -141757.39 8095.0835 28100 14050 -1706.9572 98060.452 1.2254611 298.62364 4765.2457 2092.6306 0 0 21231.057 38038.369 -211.28049 -207903.61 -141776.31 8177.7193 28200 14100 -1565.4502 98060.452 1.2254611 298.99165 4714.2763 2014.368 0 0 21129.024 38357.372 -211.28049 -207892.29 -141677.25 8187.7973 28300 14150 -1186.0782 98060.452 1.2254611 303.79413 4677.3766 2107.4372 0 0 21129.734 38249.756 -211.28049 -207905 -141740.7 8319.3116 28400 14200 -2472.023 98060.452 1.2254611 299.11025 4917.8624 2086.562 0 0 21169.189 38117.999 -211.28049 -207902.6 -141610.98 8191.0449 28500 14250 -1042.9008 98060.452 1.2254611 303.74793 4794.8135 2135.8542 0 0 21212.485 37989.052 -211.28049 -207915.68 -141783.48 8318.0466 28600 14300 -709.58661 98060.452 1.2254611 301.09751 4730.0003 2102.8381 0 0 21273.667 38012.211 -211.28049 -207907.6 -141788.88 8245.4654 28700 14350 -1805.4797 98060.452 1.2254611 300.34959 4806.8348 2048.3985 0 0 21202.727 38002.664 -211.28049 -207897.69 -141837.06 8224.9841 28800 14400 -1872.4322 98060.452 1.2254611 297.54145 4706.7575 2156.0051 0 0 20775.468 38467.284 -211.28049 -207898.2 -141792.69 8148.0839 28900 14450 -1716.5785 98060.452 1.2254611 299.08175 4779.8675 2058.3718 0 0 21136.606 38073.608 -211.28049 -207898.19 -141849.73 8190.2647 29000 14500 -1078.3161 98060.452 1.2254611 297.90534 4783.8781 2111.5416 0 0 21156.871 38016.831 -211.28049 -207900.72 -141831.6 8158.0489 29100 14550 -1386.0111 98060.452 1.2254611 298.51849 4770.1029 2117.2225 0 0 21292.815 37858.141 -211.28049 -207903.91 -141865.63 8174.8399 29200 14600 -1353.566 98060.452 1.2254611 295.24717 4791.9834 2106.8121 0 0 21219.446 37998.804 -211.28049 -207899.06 -141782.02 8085.2559 29300 14650 -1553.5728 98060.452 1.2254611 298.87622 4834.3517 2125.2242 0 0 21220.066 37843.833 -211.28049 -207897.94 -141874.46 8184.6361 29400 14700 -2083.6384 98060.452 1.2254611 300.14184 4843.1458 2128.6649 0 0 21122.34 37913.532 -211.28049 -207917.29 -141909.61 8219.2947 29500 14750 -1214.642 98060.452 1.2254611 300.75762 4744.8642 2035.0901 0 0 21175.103 38012.262 -211.28049 -207904.28 -141936.96 8236.1577 29600 14800 -2401.0052 98060.452 1.2254611 295.86557 4879.2689 2105.5633 0 0 21093.922 38005.636 -211.28049 -207895.15 -141810.76 8102.1905 29700 14850 -2184.3637 98060.452 1.2254611 298.42142 4869.7744 2121.5837 0 0 21042.953 38018.121 -211.28049 -207905.66 -141853.23 8172.1817 29800 14900 -1881.1844 98060.452 1.2254611 297.89584 4848.7749 2091.4856 0 0 21139.555 38030.176 -211.28049 -207903.39 -141793.4 8157.7889 29900 14950 -2109.1514 98060.452 1.2254611 299.30504 4881.1358 2073.6049 0 0 21191.008 37984.363 -211.28049 -207913.21 -141783.1 8196.3792 30000 15000 -1229.223 98060.452 1.2254611 299.2767 4837.8159 2156.586 0 0 21414.372 37763.682 -211.28049 -207913.62 -141741.16 8195.6033 30100 15050 -1816.9315 98060.452 1.2254611 305.44315 4902.6779 2043.2752 0 0 21163.31 37918.401 -211.28049 -207899.1 -141871.43 8364.4697 30200 15100 -1111.1694 98060.452 1.2254611 300.54287 4797.6526 2123.3882 0 0 21138.45 38099.346 -211.28049 -207908.76 -141749.92 8230.2768 30300 15150 -1530.9911 98060.452 1.2254611 297.63897 4854.7994 2116.7084 0 0 21255.041 37935.414 -211.28049 -207903.01 -141741.04 8150.7544 30400 15200 -1129.1164 98060.452 1.2254611 296.5066 4800.5174 2103.9871 0 0 21326.648 37855.985 -211.28049 -207913.18 -141826.04 8119.7449 30500 15250 -460.47098 98060.452 1.2254611 296.891 4675.9568 2116.5813 0 0 21291.239 37928.505 -211.28049 -207907.39 -141895.11 8130.2716 30600 15300 -621.48804 98060.452 1.2254611 295.18808 4762.0006 2032.4391 0 0 21334.649 37921.246 -211.28049 -207907.29 -141856.95 8083.6376 30700 15350 -1273.5588 98060.452 1.2254611 299.86818 4798.9215 2085.7316 0 0 21397.104 37641.156 -211.28049 -207901.07 -141978.16 8211.8008 30800 15400 -1699.2527 98060.452 1.2254611 297.74756 4884.5197 2083.8674 0 0 21219.3 37812.895 -211.28049 -207903.69 -141903.11 8153.7283 30900 15450 -966.81247 98060.452 1.2254611 296.39952 4795.1425 2161.7576 0 0 21439.388 37675.137 -211.28049 -207921.02 -141849.6 8116.8124 31000 15500 -625.50914 98060.452 1.2254611 293.64481 4834.7191 2092.7177 0 0 21415.003 37832.442 -211.28049 -207896.91 -141722.03 8041.3755 31100 15550 -1088.1865 98060.452 1.2254611 301.017 4819.1341 2115.2396 0 0 21289.338 37855.399 -211.28049 -207908.3 -141829.19 8243.2607 31200 15600 -1149.2743 98060.452 1.2254611 300.67188 4904.5102 2179.7176 0 0 21493.786 37583.858 -211.28049 -207916.95 -141755.07 8233.8099 31300 15650 -729.80522 98060.452 1.2254611 297.91221 4954.2255 2147.1935 0 0 21563.026 37569.89 -211.28049 -207903.46 -141669.12 8158.2372 31400 15700 -833.96304 98060.452 1.2254611 301.47201 4897.9966 2161.9733 0 0 21457.834 37622.174 -211.28049 -207913.54 -141773.56 8255.7212 31500 15750 -1787.91 98060.452 1.2254611 301.55079 4984.4196 2044.5788 0 0 21365.285 37714.284 -211.28049 -207906.84 -141798.27 8257.8785 31600 15800 -1801.3304 98060.452 1.2254611 299.61773 5003.1394 2140.4298 0 0 21363.687 37612.529 -211.28049 -207904.35 -141784.56 8204.9422 31700 15850 -832.2769 98060.452 1.2254611 300.34109 4901.8638 2140.9572 0 0 21639.972 37396.354 -211.28049 -207906.05 -141826.9 8224.7512 31800 15900 -1440.852 98060.452 1.2254611 299.39565 4962.1929 2053.1498 0 0 21489.099 37570.818 -211.28049 -207890.66 -141815.4 8198.8605 31900 15950 -1087.1041 98060.452 1.2254611 299.1732 4922.7077 2154.0658 0 0 21521.82 37460.574 -211.28049 -207890.37 -141831.2 8192.7688 32000 16000 -1437.807 98060.452 1.2254611 294.90961 4918.9194 2123.6321 0 0 21416.207 37709.055 -211.28049 -207900.89 -141733.08 8076.0118 32100 16050 -1558.2889 98060.452 1.2254611 300.06782 4945.9075 2192.2103 0 0 21626.135 37276.177 -211.28049 -207903.64 -141863.21 8217.2678 32200 16100 -600.00246 98060.452 1.2254611 296.75618 4753.8907 2122.3758 0 0 21424.448 37829.677 -211.28049 -207901.72 -141771.33 8126.5795 32300 16150 -1676.9824 98060.452 1.2254611 297.0921 4940.6544 2201.3523 0 0 21296.995 37693.716 -211.28049 -207911.5 -141778.78 8135.7786 32400 16200 -1863.3861 98060.452 1.2254611 296.7537 4852.0119 2102.2903 0 0 21203.343 37979.311 -211.28049 -207898.38 -141761.42 8126.5117 32500 16250 -2106.7519 98060.452 1.2254611 298.3132 4946.7 2218.2807 0 0 21178.315 37795.71 -211.28049 -207891.47 -141752.46 8169.2182 32600 16300 -2384.5677 98060.452 1.2254611 299.8475 5077.6755 2131.2416 0 0 21363.407 37635.668 -211.28049 -207900.03 -141692.04 8211.2343 32700 16350 -1657.0566 98060.452 1.2254611 302.6882 5079.8865 2126.1656 0 0 21525.064 37453.729 -211.28049 -207892.94 -141708.1 8289.0263 32800 16400 -2031.2118 98060.452 1.2254611 302.26013 5006.9131 2105.9263 0 0 21293.917 37810.821 -211.28049 -207915.5 -141697.92 8277.3036 32900 16450 -952.90391 98060.452 1.2254611 303.75878 4893.2462 2094.4011 0 0 21328.036 37794.786 -211.28049 -207905.66 -141795.19 8318.3438 33000 16500 -1689.4285 98060.452 1.2254611 300.73508 4952.0019 2102.6741 0 0 21250.512 37798.855 -211.28049 -207913.36 -141809.32 8235.5406 33100 16550 -1224.157 98060.452 1.2254611 297.19315 4908.722 2147.2646 0 0 21346.822 37725.145 -211.28049 -207910.7 -141782.75 8138.5458 33200 16600 -1262.1205 98060.452 1.2254611 296.36634 4889.1303 2167.2587 0 0 21362.08 37695.182 -211.28049 -207902.67 -141789.02 8115.9038 33300 16650 -1238.8664 98060.452 1.2254611 297.06631 4932.0865 2088.7482 0 0 21340.003 37721.231 -211.28049 -207899.9 -141817.83 8135.0724 33400 16700 -481.21978 98060.452 1.2254611 298.62785 4927.274 2143.5904 0 0 21576.445 37401.291 -211.28049 -207910.27 -141861.67 8177.8347 33500 16750 -1261.6564 98060.452 1.2254611 301.59953 4852.8522 2121 0 0 21383.399 37601.899 -211.28049 -207910.64 -141951.49 8259.2132 33600 16800 -2006.0925 98060.452 1.2254611 300.78338 4992.3114 2078.4297 0 0 21414.214 37464.045 -211.28049 -207915.72 -141966.72 8236.8632 33700 16850 -1938.7771 98060.452 1.2254611 294.29939 4992.8609 2204.767 0 0 21560.684 37279.272 -211.28049 -207901.92 -141864.33 8059.3012 33800 16900 -1492.3536 98060.452 1.2254611 295.81586 4959.4356 2053.3512 0 0 21603.383 37331.634 -211.28049 -207916.12 -141968.31 8100.8292 33900 16950 -906.12324 98060.452 1.2254611 296.4839 4790.3749 2135.2935 0 0 21328.271 37640.636 -211.28049 -207907.49 -142012.91 8119.1234 34000 17000 -698.1399 98060.452 1.2254611 294.42156 4879.9743 2143.3682 0 0 21434.014 37519.797 -211.28049 -207907.59 -141930.43 8062.6467 34100 17050 -1161.3985 98060.452 1.2254611 299.76297 4958.9164 2076.0203 0 0 21561.333 37331.94 -211.28049 -207910.15 -141981.94 8208.9196 34200 17100 -1676.5687 98060.452 1.2254611 300.67245 4961.5883 2051.6129 0 0 21436.303 37559.025 -211.28049 -207912.8 -141904.27 8233.8253 34300 17150 -1601.9928 98060.452 1.2254611 300.55355 4892.9141 2125.2591 0 0 21235.557 37789.211 -211.28049 -207903.84 -141860.9 8230.5693 34400 17200 -1590.0391 98060.452 1.2254611 301.60333 4968.4982 2118.6162 0 0 21429.819 37512.992 -211.28049 -207907.15 -141877.23 8259.3173 34500 17250 -2072.6202 98060.452 1.2254611 298.24972 5013.178 2107.7491 0 0 21254.426 37727.536 -211.28049 -207898.63 -141795.74 8167.4798 34600 17300 -1420.7155 98060.452 1.2254611 300.47642 4941.7857 2105.108 0 0 21533.171 37448.404 -211.28049 -207910.76 -141882.29 8228.4571 34700 17350 -1727.7913 98060.452 1.2254611 301.24381 4948.785 2126.6084 0 0 21274.14 37616.903 -211.28049 -207908.33 -141941.9 8249.472 34800 17400 -1689.2209 98060.452 1.2254611 298.98078 4915.5061 2101.2071 0 0 21247.043 37712.177 -211.28049 -207902.41 -141926.47 8187.4996 34900 17450 -1548.1121 98060.452 1.2254611 298.01576 4941.6201 2116.7802 0 0 21311.247 37575.057 -211.28049 -207893.85 -141949.15 8161.0729 35000 17500 -2434.3503 98060.452 1.2254611 293.36246 4989.2316 2071.9207 0 0 21334.21 37640.84 -211.28049 -207903.68 -141867.48 8033.6436 35100 17550 -2264.5016 98060.452 1.2254611 293.58528 4991.3222 2144.1675 0 0 21257.716 37584.551 -211.28049 -207903.8 -141926.05 8039.7453 35200 17600 -1500.2217 98060.452 1.2254611 290.52745 4992.1567 2083.5843 0 0 21498.568 37453.676 -211.28049 -207898.5 -141870.52 7956.0077 35300 17650 -1981.1648 98060.452 1.2254611 294.8027 4905.4056 2110.6196 0 0 21283.083 37647.906 -211.28049 -207905.72 -141958.71 8073.0841 35400 17700 -1320.5261 98060.452 1.2254611 292.39933 4961.0643 2114.8663 0 0 21345.855 37674.502 -211.28049 -207903.98 -141807.7 8007.2686 35500 17750 -1602.336 98060.452 1.2254611 296.81874 4978.9473 2079.8147 0 0 21314.837 37705.395 -211.28049 -207905.5 -141826.5 8128.2926 35600 17800 -1843.5642 98060.452 1.2254611 300.59936 5028.2118 2071.519 0 0 21387.553 37540.656 -211.28049 -207904.46 -141876.52 8231.8238 35700 17850 -1519.0702 98060.452 1.2254611 298.9358 4908.3816 2219.1115 0 0 21347.749 37616.044 -211.28049 -207915.65 -141824.37 8186.2677 35800 17900 -1508.0294 98060.452 1.2254611 299.65303 4935.6979 2126.0926 0 0 21143.624 37848.566 -211.28049 -207905.91 -141851.93 8205.909 35900 17950 -1284.9691 98060.452 1.2254611 296.83431 4908.741 2146.0964 0 0 21199.455 37829.535 -211.28049 -207889.94 -141806.12 8128.7192 36000 18000 -2348.8034 98060.452 1.2254611 301.68808 5016.2343 2149.5456 0 0 21200.606 37533.56 -211.28049 -207894.25 -141994.3 8261.6382 36100 18050 -2005.0278 98060.452 1.2254611 298.07072 4948.2551 2089.7382 0 0 21344.372 37552.707 -211.28049 -207908.77 -141973.7 8162.5779 36200 18100 -1267.6596 98060.452 1.2254611 295.22731 4860.9579 2166.8286 0 0 21361.724 37565.743 -211.28049 -207900.33 -141945.07 8084.712 36300 18150 -944.66576 98060.452 1.2254611 297.28419 4905.9877 2132.2191 0 0 21623.675 37215.989 -211.28049 -207898.51 -142020.64 8141.039 36400 18200 -2076.3984 98060.452 1.2254611 294.99559 5010.0375 2207.0046 0 0 21389.749 37348.551 -211.28049 -207911.69 -141956.35 8078.3663 36500 18250 -1944.6383 98060.452 1.2254611 297.62814 4960.525 2058.3883 0 0 21474.137 37407.998 -211.28049 -207904.41 -142003.37 8150.4579 36600 18300 -2344.9088 98060.452 1.2254611 299.18541 4970.2975 2180.5517 0 0 21210.403 37519.051 -211.28049 -207901.89 -142021.58 8193.1033 36700 18350 -855.4432 98060.452 1.2254611 297.44899 4842.7758 2188.4617 0 0 21181.662 37747.969 -211.28049 -207899.43 -141938.57 8145.5519 36800 18400 -1299.9397 98060.452 1.2254611 298.16656 4881.3107 2096.6296 0 0 21340.301 37685.001 -211.28049 -207898.16 -141894.92 8165.2025 36900 18450 -2297.8241 98060.452 1.2254611 305.45166 5061.2684 2141.582 0 0 21317.854 37442.351 -211.28049 -207896.34 -141933.28 8364.7028 37000 18500 -2031.6754 98060.452 1.2254611 303.42919 5069.97 2179.2846 0 0 21450.327 37398.97 -211.28049 -207908.43 -141809.87 8309.3178 37100 18550 -660.23221 98060.452 1.2254611 300.5226 4881.3784 2191.5444 0 0 21329.986 37733.633 -211.28049 -207896.11 -141759.56 8229.7217 37200 18600 -801.62628 98060.452 1.2254611 302.12112 4872.192 2186.2287 0 0 21439.711 37528.433 -211.28049 -207894.86 -141868.29 8273.4968 37300 18650 -1096.9044 98060.452 1.2254611 299.08612 4943.1613 2130.5892 0 0 21426.773 37538.15 -211.28049 -207901.64 -141862.97 8190.3842 37400 18700 -617.40605 98060.452 1.2254611 297.74851 4802.2396 2197.6748 0 0 21244.508 37754.851 -211.28049 -207896.6 -141897.33 8153.7541 37500 18750 -1616.6773 98060.452 1.2254611 297.03601 4972.0756 2121.3586 0 0 21521.781 37358.318 -211.28049 -207905.44 -141931.9 8134.2427 37600 18800 -996.6981 98060.452 1.2254611 297.62802 4885.6286 2133.5563 0 0 21458.11 37435.215 -211.28049 -207901.18 -141988.67 8150.4546 37700 18850 -1243.3889 98060.452 1.2254611 296.81991 4887.9234 2089.3702 0 0 21341.597 37575.864 -211.28049 -207888.16 -141993.41 8128.3247 37800 18900 -1188.127 98060.452 1.2254611 299.26175 4857.912 2173.8856 0 0 21368.978 37443.334 -211.28049 -207904.89 -142060.78 8195.1938 37900 18950 -1256.7831 98060.452 1.2254611 297.92155 4870.3692 2117.2376 0 0 21553.193 37346.621 -211.28049 -207898.47 -142011.05 8158.4928 38000 19000 -1930.4374 98060.452 1.2254611 297.4408 4960.7197 2154.8145 0 0 21388.268 37431.054 -211.28049 -207899.54 -141964.68 8145.3278 38100 19050 -1347.8755 98060.452 1.2254611 298.92236 4912.8611 2150.1577 0 0 21435.112 37479.101 -211.28049 -207909.55 -141932.32 8185.8998 38200 19100 -1391.2351 98060.452 1.2254611 297.29518 4975.898 2093.5428 0 0 21390.219 37625.794 -211.28049 -207891.97 -141806.51 8141.34 38300 19150 -1870.0415 98060.452 1.2254611 301.01292 5013.6439 2159.6394 0 0 21292.26 37577.241 -211.28049 -207894.94 -141852.15 8243.149 38400 19200 -2235.5033 98060.452 1.2254611 298.99184 5068.273 2176.8682 0 0 21265.101 37617.34 -211.28049 -207899.98 -141772.39 8187.8023 38500 19250 -1728.7909 98060.452 1.2254611 299.72096 4988.7134 2106.7874 0 0 21372.247 37646.185 -211.28049 -207899.32 -141785.38 8207.769 38600 19300 -2114.8365 98060.452 1.2254611 304.95343 5021.8985 2142.9212 0 0 21281.922 37487.985 -211.28049 -207910.3 -141975.57 8351.0588 38700 19350 -1642.3526 98060.452 1.2254611 296.96484 5015.8725 2050.2947 0 0 21416.815 37529.821 -211.28049 -207895.16 -141882.36 8132.2937 38800 19400 -2058.0759 98060.452 1.2254611 298.79991 4945.5768 2092.6183 0 0 21287.426 37599.789 -211.28049 -207915.61 -141990.2 8182.5464 38900 19450 -1914.3637 98060.452 1.2254611 297.44443 4978.8544 2156.1911 0 0 21462.877 37338.099 -211.28049 -207904.97 -141968.95 8145.427 39000 19500 -2087.2735 98060.452 1.2254611 299.7787 4982.5991 2025.3929 0 0 21340.019 37521.535 -211.28049 -207911.83 -142042.28 8209.3505 39100 19550 -1412.0054 98060.452 1.2254611 297.01797 5022.0773 2133.8919 0 0 21517.31 37246.158 -211.28049 -207905.65 -141986.22 8133.7485 39200 19600 -1674.2893 98060.452 1.2254611 298.07065 4941.6411 2063.7039 0 0 21415.897 37457.795 -211.28049 -207900.23 -142021.19 8162.5759 39300 19650 -1708.0463 98060.452 1.2254611 297.33735 4980.0492 2103.4985 0 0 21406.868 37433.481 -211.28049 -207902.33 -141978.44 8142.4948 39400 19700 -1605.0198 98060.452 1.2254611 297.82218 4994.5916 2107.626 0 0 21410.176 37451.597 -211.28049 -207909.95 -141945.96 8155.7717 39500 19750 -1943.98 98060.452 1.2254611 298.40378 4967.7548 2097.3654 0 0 21313.606 37615.724 -211.28049 -207902.85 -141908.4 8171.6985 39600 19800 -1501.0638 98060.452 1.2254611 302.3325 4901.08 2120.4313 0 0 21392.322 37531.546 -211.28049 -207907.65 -141962.27 8279.2853 39700 19850 -875.778 98060.452 1.2254611 301.3174 4859.7739 2158.8355 0 0 21383.816 37593.558 -211.28049 -207901.97 -141905.98 8251.4872 39800 19900 -1554.3935 98060.452 1.2254611 301.267 4902.6213 2063.2519 0 0 21295.035 37709.773 -211.28049 -207904.35 -141933.66 8250.1069 39900 19950 -2578.6405 98060.452 1.2254611 299.29024 5023.3734 2120.6494 0 0 21229.925 37554.417 -211.28049 -207895.37 -141967.01 8195.974 40000 20000 -1275.2798 98060.452 1.2254611 293.48691 4969.8193 2073.3738 0 0 21561.93 37386.624 -211.28049 -207906.13 -141914.39 8037.0514 Loop time of 640.04 on 32 procs for 20000 steps with 9188 atoms Performance: 1.350 ns/day, 17.779 hours/ns, 31.248 timesteps/s 99.4% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.001 | 66.26 | 70.707 | 32.5 | 10.35 Bond | 0.26397 | 0.29523 | 0.32986 | 3.5 | 0.05 Kspace | 27.35 | 31.784 | 38.128 | 46.5 | 4.97 Neigh | 3.3568 | 3.3614 | 3.364 | 0.1 | 0.53 Comm | 9.8379 | 10.387 | 10.803 | 6.4 | 1.62 Output | 0.032482 | 0.032775 | 0.036023 | 0.3 | 0.01 Modify | 527.01 | 527.09 | 527.2 | 0.2 | 82.35 Other | | 0.8283 | | | 0.13 Nlocal: 287.125 ave 303 max 257 min Histogram: 1 0 1 3 2 6 6 4 3 6 Nghost: 7165.53 ave 7250 max 7070 min Histogram: 1 1 2 8 3 5 4 1 6 1 Neighs: 154540 ave 166736 max 135186 min Histogram: 1 1 0 3 3 7 3 7 5 2 FullNghs: 309079 ave 330995 max 273261 min Histogram: 1 1 0 3 4 6 4 5 3 5 Total # of neighbors = 9890532 Ave neighs/atom = 1076.4619 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: 0:13:28