#------------------------------------------------------------------------------- # 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 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.2 0 3.2 fix ad2 subset_Layer1 ave/time 1 10000 10000 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 10000 10000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.6 0 2.6 fix ad4 subset_Layer1 ave/time 1 10000 10000 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 10000 10000 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 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) = 0.25549962 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035283362 estimated relative force accuracy = 1.062548e-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) = 14.09 | 14.81 | 15.29 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 19331.284 140505.98 1.42352 220.034 36.004119 63.381029 0 0 34319.656 -50723.541 -315.99625 -291929.61 -308234.11 6818.5239 3000100 3000100 281.48378 140505.98 1.42352 276.65741 3649.636 1638.437 0 0 36006.196 -59047.416 -315.99625 -291995.91 -309749.05 8573.1985 3000200 3000200 -1804.7513 140505.98 1.42352 289.85297 4087.2907 2150.5626 0 0 36034.987 -59978.881 -315.99625 -291997.02 -309703.06 8982.1091 3000300 3000300 -1331.305 140505.98 1.42352 292.23252 4024.086 1981.8367 0 0 36176.07 -59574.604 -315.99625 -291972.43 -309365.04 9055.8479 3000400 3000400 -1843.1484 140505.98 1.42352 301.08669 4170.344 2106.7942 0 0 36005.105 -59602.559 -315.99625 -291988.21 -309308.52 9330.2252 3000500 3000500 -1104.038 140505.98 1.42352 300.23716 4107.7829 1917.6955 0 0 36106.693 -59211.678 -315.99625 -291969.96 -309049.47 9303.8998 3000600 3000600 -1395.4993 140505.98 1.42352 302.58164 4125.4811 1920.1819 0 0 35946.615 -59026.206 -315.99625 -291974.91 -309008.84 9376.5515 3000700 3000700 -1235.1727 140505.98 1.42352 300.05822 4281.4859 1959.8732 0 0 36178.77 -59408.155 -315.99625 -291984.34 -308972.37 9298.3545 3000800 3000800 -634.1814 140505.98 1.42352 299.1089 4179.1223 1988.4141 0 0 36365.061 -59652.483 -315.99625 -291989.11 -309109 9268.9367 3000900 3000900 -1053.0422 140505.98 1.42352 298.03878 4274.3671 1971.8364 0 0 36348.074 -59843.886 -315.99625 -291980.37 -309229.97 9235.7751 3001000 3001000 -1423.9032 140505.98 1.42352 296.51686 4169.1341 1993.8307 0 0 36007.281 -59386.84 -315.99625 -291979.1 -309195.7 9188.613 3001100 3001100 -1311.1784 140505.98 1.42352 301.28192 4299.1868 1910.7664 0 0 36219.438 -59667.502 -315.99625 -291966.33 -309204.44 9336.2752 3001200 3001200 -895.17762 140505.98 1.42352 301.67463 4230.3635 1953.2615 0 0 36313.119 -59653.693 -315.99625 -291966.76 -309123.71 9348.4447 3001300 3001300 -1051.4371 140505.98 1.42352 298.23481 4306.9358 2021.732 0 0 36171.858 -59563.382 -315.99625 -291984.19 -309047.04 9241.8498 3001400 3001400 -1259.6371 140505.98 1.42352 299.24586 4485.8506 2015.376 0 0 36477.606 -60174.564 -315.99625 -291996.18 -309191.91 9273.1808 3001500 3001500 -957.52736 140505.98 1.42352 296.54532 4440.0322 2021.8735 0 0 36579.815 -60247.409 -315.99625 -291974.41 -309180.1 9189.4951 3001600 3001600 -1231.5911 140505.98 1.42352 293.96032 4433.3431 1980.6332 0 0 36351.93 -59878.125 -315.99625 -291979.66 -309091.88 9109.3898 3001700 3001700 -1075.1127 140505.98 1.42352 300.93448 4444.4837 2011.7468 0 0 36339.868 -59959.939 -315.99625 -291982.08 -309145.92 9325.5085 3001800 3001800 -1043.0534 140505.98 1.42352 300.70327 4577.3365 2048.412 0 0 36473.702 -60258.751 -315.99625 -291974.85 -309134.15 9318.3436 3001900 3001900 -871.76073 140505.98 1.42352 300.01256 4423.9984 2043.4461 0 0 36228.039 -59923.597 -315.99625 -291967.5 -309195.62 9296.9395 3002000 3002000 -802.01153 140505.98 1.42352 297.36291 4370.7406 2023.5642 0 0 36277.723 -59883.62 -315.99625 -291989.64 -309201.23 9214.8311 3002100 3002100 -1412.2211 140505.98 1.42352 299.56999 4537.1901 1984.4506 0 0 36263.213 -60055.788 -315.99625 -291985.63 -309256.57 9283.2252 3002200 3002200 -1269.3099 140505.98 1.42352 297.24515 4489.8385 1955.813 0 0 36273.445 -59914.882 -315.99625 -291977.29 -309173.08 9211.1817 3002300 3002300 -773.14359 140505.98 1.42352 297.85597 4524.0925 2053.1349 0 0 36476.511 -60242.44 -315.99625 -291974.24 -309162.95 9230.11 3002400 3002400 -1014.9928 140505.98 1.42352 302.28337 4604.1995 1993.6422 0 0 36684.213 -60577.866 -315.99625 -291971.61 -309267.42 9367.3085 3002500 3002500 -1675.5702 140505.98 1.42352 300.25932 4602.2918 1959.8529 0 0 36541.182 -60459.11 -315.99625 -291982.12 -309337.91 9304.5864 3002600 3002600 -1593.7464 140505.98 1.42352 295.24156 4666.9405 2029.1939 0 0 36454.02 -60492.455 -315.99625 -291975.53 -309317.83 9149.0935 3002700 3002700 -1321.0428 140505.98 1.42352 296.80315 4661.0312 1945.7446 0 0 36603.57 -60554.677 -315.99625 -291981.54 -309325.88 9197.4849 3002800 3002800 -1416.3643 140505.98 1.42352 299.08839 4614.8257 2037.6783 0 0 36421.683 -60386.2 -315.99625 -291989.84 -309301.85 9268.3009 3002900 3002900 -1141.7309 140505.98 1.42352 300.46408 4699.6498 2101.2893 0 0 36631.337 -60662.167 -315.99625 -291981.65 -309211.54 9310.9315 3003000 3003000 -879.28361 140505.98 1.42352 298.4235 4725.3016 1965.6615 0 0 36720.223 -60502.649 -315.99625 -291971.05 -309062.51 9247.6969 3003100 3003100 -1174.5803 140505.98 1.42352 305.25705 4717.1395 2009.261 0 0 36787.432 -60792.787 -315.99625 -291982.95 -309261.91 9459.4585 3003200 3003200 -1897.1661 140505.98 1.42352 299.75806 4713.4937 2055.5409 0 0 36406.369 -60509.359 -315.99625 -291965.79 -309299.74 9289.0532 3003300 3003300 -1797.0607 140505.98 1.42352 298.34324 4630.0404 2086.7542 0 0 36131.272 -60251.465 -315.99625 -291973.45 -309376.85 9245.2098 3003400 3003400 -1789.249 140505.98 1.42352 295.55691 4828.1718 2058.2913 0 0 36462.994 -60689.534 -315.99625 -291962.51 -309302.59 9158.8657 3003500 3003500 -1572.8537 140505.98 1.42352 300.41983 4755.2631 2081.2514 0 0 36708.962 -60887.234 -315.99625 -291992.32 -309334.08 9309.5601 3003600 3003600 -1008.8879 140505.98 1.42352 297.02468 4700.8979 2068.0852 0 0 36648.786 -60693.553 -315.99625 -292000.35 -309276.13 9204.3497 3003700 3003700 -1544.8677 140505.98 1.42352 298.78433 4681.2297 2020.9955 0 0 36449.802 -60676.675 -315.99625 -291977.42 -309502.07 9258.8786 3003800 3003800 -1304.6632 140505.98 1.42352 291.24053 4775.2674 2035.898 0 0 36731.206 -60936.809 -315.99625 -291982.96 -309377.4 9025.1074 3003900 3003900 -1325.999 140505.98 1.42352 296.5922 4801.7905 1973.9082 0 0 36893.105 -61151.639 -315.99625 -291987.28 -309470.12 9190.9477 3004000 3004000 -1133.3518 140505.98 1.42352 297.02257 4653.6263 2082.1417 0 0 36743.175 -60889.01 -315.99625 -291982.21 -309392.28 9204.2843 3004100 3004100 -1375.1303 140505.98 1.42352 299.86701 4708.5698 2051.6899 0 0 36510.841 -60644.622 -315.99625 -291984.74 -309358.27 9292.4293 3004200 3004200 -1471.1766 140505.98 1.42352 299.36446 4771.4643 2081.5874 0 0 36576.373 -60749.136 -315.99625 -291986.31 -309306.02 9276.8558 3004300 3004300 -781.07554 140505.98 1.42352 299.48129 4697.1015 2059.0971 0 0 36558.361 -60706.507 -315.99625 -291969.49 -309361.43 9280.4763 3004400 3004400 -1413.6212 140505.98 1.42352 295.62475 4770.4848 2132.011 0 0 36726.325 -60932.184 -315.99625 -291974.88 -309278.24 9160.9679 3004500 3004500 -411.38819 140505.98 1.42352 298.9535 4698.5084 2043.824 0 0 36925.459 -61072.352 -315.99625 -291973.12 -309377.68 9264.121 3004600 3004600 -1256.3742 140505.98 1.42352 299.34668 4824.642 2066.3486 0 0 36686.17 -60997.576 -315.99625 -291971.07 -309391.48 9276.305 3004700 3004700 -989.63782 140505.98 1.42352 297.08742 4800.3295 2033.4068 0 0 36883.188 -61116.424 -315.99625 -291976.33 -309375.83 9206.2938 3004800 3004800 -1289.4231 140505.98 1.42352 295.19908 4770.7077 2043.1957 0 0 36666.739 -60836.362 -315.99625 -291977.03 -309332.75 9147.7771 3004900 3004900 -1032.3855 140505.98 1.42352 296.59515 4765.3898 2050.3257 0 0 36884.198 -61074.298 -315.99625 -291969.56 -309343.95 9191.0391 3005000 3005000 -1399.5517 140505.98 1.42352 298.0736 4856.1424 2040.3867 0 0 36840.511 -61157.677 -315.99625 -291976.05 -309396.68 9236.8543 3005100 3005100 -1262.0802 140505.98 1.42352 294.21066 4876.306 2006.7558 0 0 36918.055 -61103.104 -315.99625 -291975.9 -309277.89 9117.1474 3005200 3005200 -1411.9539 140505.98 1.42352 302.43548 4814.5899 2086.1143 0 0 36800.322 -61143.347 -315.99625 -291994.21 -309436.53 9372.0224 3005300 3005300 -885.65661 140505.98 1.42352 301.3138 4753.3579 2155.9501 0 0 36790.435 -60990.552 -315.99625 -291997.73 -309288.54 9337.2631 3005400 3005400 -1951.6666 140505.98 1.42352 301.69416 4891.379 1999.1331 0 0 36498.81 -60798.003 -315.99625 -291979.05 -309387.73 9349.0499 3005500 3005500 -1543.593 140505.98 1.42352 296.11346 4832.8018 2073.0837 0 0 36638.55 -60954.846 -315.99625 -291976.22 -309386.63 9176.1125 3005600 3005600 -1447.9087 140505.98 1.42352 295.4489 4865.4636 2068.9821 0 0 36674.499 -61031.252 -315.99625 -291977.66 -309399.97 9155.5187 3005700 3005700 -1190.8022 140505.98 1.42352 296.01647 4820.6565 2079.6188 0 0 36743.13 -61001.602 -315.99625 -291975.37 -309333.57 9173.1069 3005800 3005800 -999.11408 140505.98 1.42352 297.43978 4860.8602 2016.8558 0 0 36737.45 -60950.615 -315.99625 -291993.46 -309328.91 9217.2129 3005900 3005900 -1787.8207 140505.98 1.42352 298.27265 4952.1848 2039.2353 0 0 36571.165 -60997.506 -315.99625 -291993.66 -309428.58 9243.0223 3006000 3006000 -1457.1493 140505.98 1.42352 294.93888 4931.2897 2077.3646 0 0 36796.426 -61340.025 -315.99625 -291982.9 -309517.84 9139.714 3006100 3006100 -1537.5955 140505.98 1.42352 293.97503 4899.0231 2051.5374 0 0 36657.436 -61155.719 -315.99625 -291980.97 -309528.69 9109.8456 3006200 3006200 -1177.6603 140505.98 1.42352 300.68163 4786.3121 2076.0385 0 0 36683.71 -61169.282 -315.99625 -291989.12 -309612.34 9317.6731 3006300 3006300 -1930.777 140505.98 1.42352 298.44803 4991.6574 2042.0381 0 0 36694.617 -61180.822 -315.99625 -291987.31 -309439.82 9248.4573 3006400 3006400 -684.96571 140505.98 1.42352 298.69438 4849.7156 2169.2906 0 0 36915.056 -61400.131 -315.99625 -291981.39 -309447.46 9256.0913 3006500 3006500 -1171.0429 140505.98 1.42352 298.04876 4778.6851 2150.4981 0 0 36615.683 -61031.627 -315.99625 -291965.11 -309451.87 9236.0845 3006600 3006600 -1059.6693 140505.98 1.42352 299.20152 4894.9379 2127.2424 0 0 36873.595 -61457.571 -315.99625 -291984.9 -309546.69 9271.8066 3006700 3006700 -822.77912 140505.98 1.42352 292.41088 4877.1411 2086.728 0 0 36973.757 -61511.509 -315.99625 -291976.45 -309550.33 9061.375 3006800 3006800 -1513.8724 140505.98 1.42352 295.1564 4856.3152 2129.9465 0 0 36680.847 -61394.297 -315.99625 -291975.68 -309702.87 9146.4544 3006900 3006900 -950.35489 140505.98 1.42352 295.39534 4895.1296 2103.8219 0 0 36754.082 -61370.194 -315.99625 -291959.72 -309576.88 9153.8589 3007000 3007000 -1213.6758 140505.98 1.42352 296.76528 4856.4102 2042.3142 0 0 36601.287 -61023.816 -315.99625 -291984.69 -309508.49 9196.3114 3007100 3007100 -1077.7889 140505.98 1.42352 299.82593 4856.186 2112.2656 0 0 36753.277 -61260.779 -315.99625 -291977.86 -309516.91 9291.1561 3007200 3007200 -1259.8401 140505.98 1.42352 299.65484 4857.1126 2115.3468 0 0 36672.974 -61139.158 -315.99625 -291977.64 -309471.37 9285.8543 3007300 3007300 -1765.8267 140505.98 1.42352 300.95614 5077.6062 2130.7638 0 0 37005.039 -61743.547 -315.99625 -291979.54 -309509.68 9326.1798 3007400 3007400 -1983.479 140505.98 1.42352 295.65154 5053.6924 2009.3993 0 0 36819.665 -61480.917 -315.99625 -291969.12 -309567.28 9161.7981 3007500 3007500 -1445.3938 140505.98 1.42352 298.92007 4956.6991 2052.4557 0 0 36803.647 -61517.661 -315.99625 -291990.75 -309695.6 9263.0851 3007600 3007600 -1571.7804 140505.98 1.42352 296.68242 4947.3573 2107.5165 0 0 36804.814 -61424.664 -315.99625 -291981.25 -309546.23 9193.7436 3007700 3007700 -1151.7417 140505.98 1.42352 299.04417 4993.7684 2110.7481 0 0 36955.935 -61546.552 -315.99625 -291985.54 -309471.64 9266.9305 3007800 3007800 -1349.0336 140505.98 1.42352 299.97756 4906.6341 2070.7735 0 0 36634.034 -61113.782 -315.99625 -291995.32 -309497.66 9295.8549 3007900 3007900 -869.14537 140505.98 1.42352 300.96939 4961.4569 2089.3717 0 0 36839.149 -61460.23 -315.99625 -291989.27 -309559.52 9326.5903 3008000 3008000 -1855.2988 140505.98 1.42352 297.5987 5047.397 2113.8058 0 0 36798.34 -61459.346 -315.99625 -291978.45 -309478.25 9222.1377 3008100 3008100 -1534.1621 140505.98 1.42352 299.63847 4998.7768 2053.231 0 0 36680.123 -61355.193 -315.99625 -291975.12 -309598.18 9285.347 3008200 3008200 -1499.6747 140505.98 1.42352 294.95815 5010.545 2152.1693 0 0 36741.063 -61469.096 -315.99625 -291986.33 -309551.65 9140.3109 3008300 3008300 -1295.2456 140505.98 1.42352 295.3369 4890.8339 2081.4822 0 0 36816.272 -61498.02 -315.99625 -291984.75 -309694.18 9152.048 3008400 3008400 -952.00967 140505.98 1.42352 292.91962 4823.267 2234.9917 0 0 36897.475 -61638.054 -315.99625 -291982.01 -309664.33 9077.1401 3008500 3008500 -738.40998 140505.98 1.42352 301.44753 4890.144 2125.061 0 0 36744.197 -61495.748 -315.99625 -291987.61 -309723.95 9341.4073 3008600 3008600 -959.66253 140505.98 1.42352 297.70566 4846.6884 2075.5014 0 0 36791.176 -61283.429 -315.99625 -291985.25 -309555.31 9225.4523 3008700 3008700 -1053.0033 140505.98 1.42352 298.89654 4890.3619 2040.941 0 0 36638.77 -61147.989 -315.99625 -291986.53 -309564.44 9262.3557 3008800 3008800 -788.91135 140505.98 1.42352 295.82664 4750.2971 2128.9554 0 0 36593.681 -60974.019 -315.99625 -291980.78 -309481.87 9167.2243 3008900 3008900 -1219.6753 140505.98 1.42352 294.95741 4833.0265 2117.8229 0 0 36820.705 -61401.147 -315.99625 -291981.36 -309610.95 9140.2881 3009000 3009000 -1443.42 140505.98 1.42352 294.3887 4927.8132 2048.3322 0 0 36620.478 -61264.327 -315.99625 -291986.13 -309653.84 9122.6645 3009100 3009100 -1673.907 140505.98 1.42352 295.39954 4928.1348 2127.8081 0 0 36696.321 -61345.488 -315.99625 -291978.77 -309571.99 9153.989 3009200 3009200 -1128.083 140505.98 1.42352 300.26163 4922.4101 2107.67 0 0 36706.489 -61330.151 -315.99625 -291990.03 -309583.62 9304.6578 3009300 3009300 -1444.7949 140505.98 1.42352 299.57269 4965.7074 2049.4038 0 0 36939.645 -61536.375 -315.99625 -292000.94 -309582.56 9283.3086 3009400 3009400 -1955.08 140505.98 1.42352 300.79153 5043.003 2111.0252 0 0 36588.073 -61420.745 -315.99625 -291990.35 -309668.99 9321.0787 3009500 3009500 -1759.8307 140505.98 1.42352 297.06203 4975.0015 2082.1543 0 0 36694.853 -61420.104 -315.99625 -291983.99 -309652.09 9205.5072 3009600 3009600 -1281.7559 140505.98 1.42352 295.69067 4922.5727 2066.9964 0 0 36829.905 -61456.818 -315.99625 -291980.69 -309618.03 9163.0108 3009700 3009700 -1621.7075 140505.98 1.42352 299.28254 4996.9413 2158.6348 0 0 36810.488 -61535.462 -315.99625 -291996.3 -309565.7 9274.3173 3009800 3009800 -846.81612 140505.98 1.42352 302.38936 4880.9602 1984.2774 0 0 37104.107 -61534.55 -315.99625 -291999.05 -309564.25 9370.593 3009900 3009900 -907.23097 140505.98 1.42352 298.89743 4939.0094 2097.9305 0 0 36785.492 -61347.642 -315.99625 -291992.73 -309517.94 9262.3833 3010000 3010000 -1453.0696 140505.98 1.42352 298.7375 5016.3503 2080.2298 0 0 36797.806 -61517.569 -315.99625 -291991.97 -309615.15 9257.4275 Loop time of 416.173 on 32 procs for 10000 steps with 10721 atoms Performance: 2.076 ns/day, 11.560 hours/ns, 24.028 timesteps/s 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6423 | 32.113 | 46.178 | 238.9 | 7.72 Bond | 0.0085251 | 0.13487 | 0.20146 | 19.9 | 0.03 Kspace | 15.62 | 29.389 | 51.459 | 244.6 | 7.06 Neigh | 4.5289 | 4.5394 | 4.5545 | 0.3 | 1.09 Comm | 4.2948 | 4.9464 | 5.2266 | 11.3 | 1.19 Output | 0.016183 | 0.016362 | 0.01825 | 0.3 | 0.00 Modify | 344.19 | 344.64 | 345.93 | 3.0 | 82.81 Other | | 0.3988 | | | 0.10 Nlocal: 335.031 ave 417 max 160 min Histogram: 4 4 0 0 0 0 0 4 9 11 Nghost: 6433.97 ave 7704 max 4665 min Histogram: 8 0 0 0 8 0 0 3 1 12 Neighs: 156732 ave 226114 max 43448 min Histogram: 8 0 0 0 0 3 3 3 5 10 FullNghs: 313463 ave 443613 max 83322 min Histogram: 8 0 0 0 0 2 3 3 5 11 Total # of neighbors = 10030826 Ave neighs/atom = 935.6241 Ave special neighs/atom = 1.6069397 Neighbor list builds = 501 Dangerous builds = 0 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 Total wall time: 22:14:58