#------------------------------------------------------------------------------- # 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 2.8 0 2.8 fix ad1 subset_Layer1 ave/time 1 150000 150000 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 150000 150000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.6 0 3.6 fix ad3 subset_Layer1 ave/time 1 150000 150000 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 150000 150000 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 150000 150000 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 150000 150000 c_myADF6[*] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 150000 150000 c_myADF7[*] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 150000 150000 c_myADF8[*] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 150000 150000 c_myADF9[*] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 150000 150000 c_myADF10[*] file tmp10.adf mode vector timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 12100 4500 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 16 11 neighbor lists, perpetual/occasional/extra = 1 10 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 (8) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (9) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (10) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (11) 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) = 16.95 | 18.28 | 19.13 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 18694.651 143908.11 1.3942094 221.925 42.191988 71.759045 0 0 29315.931 -19811.06 -320.88394 -277692.67 -268073.84 6697.1906 3000100 3000100 -385.45716 143908.11 1.3942094 277.55783 3787.8934 1696.8043 0 0 31086.61 -28309.179 -320.88394 -277781.9 -269519.77 8376.0629 3000200 3000200 -1386.736 143908.11 1.3942094 285.81961 3998.3753 2251.4826 0 0 31275.561 -29113.582 -320.88394 -277755.37 -269343.54 8625.3845 3000300 3000300 -1563.0828 143908.11 1.3942094 290.79278 4027.7768 1872.1699 0 0 31228.245 -28466.663 -320.88394 -277749.55 -269088.02 8775.4634 3000400 3000400 -1241.5991 143908.11 1.3942094 294.1518 4112.6271 2010.0569 0 0 31183.442 -28392.842 -320.88394 -277749.9 -268836.61 8876.831 3000500 3000500 -1205.1638 143908.11 1.3942094 301.72499 4213.5384 1900.4133 0 0 31409.405 -28636.533 -320.88394 -277732.59 -268845.76 9105.3726 3000600 3000600 -1380.023 143908.11 1.3942094 301.15479 4119.5617 1980.0261 0 0 31013.302 -28230.458 -320.88394 -277731.79 -268849.35 9088.1651 3000700 3000700 -932.94048 143908.11 1.3942094 297.98555 4173.2102 1960.328 0 0 31548.557 -28867.608 -320.88394 -277748.96 -268934.47 8992.5249 3000800 3000800 -1377.5198 143908.11 1.3942094 295.47929 4241.9543 2001.9641 0 0 31504.529 -28997.631 -320.88394 -277741.29 -268990.48 8916.8914 3000900 3000900 -1348.9357 143908.11 1.3942094 296.93153 4254.2175 1965.8686 0 0 31365.627 -28908.97 -320.88394 -277737.97 -269061.23 8960.717 3001000 3001000 -1432.2088 143908.11 1.3942094 296.55598 4423.0389 1957.0713 0 0 31629.05 -29217.217 -320.88394 -277749.45 -268957.51 8949.3835 3001100 3001100 -982.71715 143908.11 1.3942094 294.18983 4389.1442 1974.188 0 0 31801.714 -29173.456 -320.88394 -277760.73 -268769.14 8877.9785 3001200 3001200 -627.23052 143908.11 1.3942094 300.87662 4326.074 1985.5332 0 0 31653.969 -29077.687 -320.88394 -277754.23 -268866.34 9079.7708 3001300 3001300 -1191.9832 143908.11 1.3942094 301.24662 4296.2494 2043.3822 0 0 31513.424 -29024.387 -320.88394 -277729.32 -268900.65 9090.9363 3001400 3001400 -944.08833 143908.11 1.3942094 299.01805 4294.0892 1975.5631 0 0 31514.137 -28990.295 -320.88394 -277751.86 -268958.37 9023.6832 3001500 3001500 -1054.147 143908.11 1.3942094 296.80363 4274.4035 2053.6694 0 0 31307.315 -28926.544 -320.88394 -277754.33 -269045.49 8956.8571 3001600 3001600 -2209.2326 143908.11 1.3942094 297.95519 4518.8277 2048.0654 0 0 31380.108 -29325.704 -320.88394 -277739.04 -269117.75 8991.6087 3001700 3001700 -1305.5239 143908.11 1.3942094 300.52003 4406.9411 2062.0252 0 0 31509.615 -29339.628 -320.88394 -277753.87 -269114.92 9069.0095 3001800 3001800 -1787.0487 143908.11 1.3942094 301.32096 4496.1844 1974.1789 0 0 31419.891 -29140.509 -320.88394 -277744.34 -268994.6 9093.1799 3001900 3001900 -1470.5821 143908.11 1.3942094 301.05318 4467.9343 2073.3668 0 0 31342.553 -29114.612 -320.88394 -277737.34 -268968.09 9085.0987 3002000 3002000 -1663.7702 143908.11 1.3942094 301.52756 4537.7893 1983.6341 0 0 31478.479 -29322.506 -320.88394 -277749.21 -269071.81 9099.4146 3002100 3002100 -1675.1698 143908.11 1.3942094 300.32372 4534.0953 2038.2133 0 0 31333.561 -29227.124 -320.88394 -277748.13 -269069.38 9063.0853 3002200 3002200 -747.38985 143908.11 1.3942094 298.16812 4396.0786 2021.3094 0 0 31465.222 -29175.413 -320.88394 -277749.93 -269042.73 8998.0343 3002300 3002300 -1532.1426 143908.11 1.3942094 298.74171 4548.9794 2010.7564 0 0 31468.125 -29409.06 -320.88394 -277762.33 -269143.52 9015.344 3002400 3002400 -1688.3857 143908.11 1.3942094 296.35012 4558.7796 1983.4658 0 0 31372.033 -29348.99 -320.88394 -277762.75 -269197.46 8943.1712 3002500 3002500 -1366.5598 143908.11 1.3942094 294.79999 4462.0527 1978.6518 0 0 31390.758 -29285.681 -320.88394 -277749.38 -269203.6 8896.3917 3002600 3002600 -1095.5646 143908.11 1.3942094 296.25031 4538.0872 2011.0745 0 0 31723.506 -29545.929 -320.88394 -277750.61 -269023.87 8940.1591 3002700 3002700 -866.886 143908.11 1.3942094 298.46241 4521.1858 2098.7843 0 0 31512.866 -29392.553 -320.88394 -277748.78 -269008.49 9006.9154 3002800 3002800 -1369.6824 143908.11 1.3942094 302.38694 4567.3149 2059.682 0 0 31549.755 -29566.708 -320.88394 -277743.55 -269133.51 9125.3488 3002900 3002900 -1284.7557 143908.11 1.3942094 295.70567 4559.4308 2009.6372 0 0 31613.234 -29499.332 -320.88394 -277747.06 -269064.09 8923.7231 3003000 3003000 -1543.4282 143908.11 1.3942094 299.4579 4690.2047 2004.5019 0 0 31635.268 -29798.373 -320.88394 -277757.79 -269226.19 9036.957 3003100 3003100 -1207.618 143908.11 1.3942094 298.63378 4672.5636 1983.9143 0 0 31776.462 -29823.209 -320.88394 -277747.8 -269138.07 9012.0868 3003200 3003200 -1105.7689 143908.11 1.3942094 304.69738 4687.242 2053.2277 0 0 31696.582 -29813.583 -320.88394 -277746.33 -269122.86 9195.0726 3003300 3003300 -1562.6054 143908.11 1.3942094 298.49856 4784.4748 2042.969 0 0 31638.487 -29682.914 -320.88394 -277755.73 -268972.71 9008.0062 3003400 3003400 -899.30498 143908.11 1.3942094 297.11127 4685.9851 2078.5596 0 0 31666.751 -29758.438 -320.88394 -277750.54 -269077.68 8966.1408 3003500 3003500 -893.22964 143908.11 1.3942094 295.23152 4614.4659 2050.254 0 0 31620.943 -29635.048 -320.88394 -277741.31 -269090.69 8909.4143 3003600 3003600 -1357.1554 143908.11 1.3942094 301.3704 4634.8777 2054.8995 0 0 31471.231 -29649.905 -320.88394 -277740.74 -269229.64 9094.6718 3003700 3003700 -1395.1571 143908.11 1.3942094 298.04845 4623.1733 2018.016 0 0 31436.313 -29445.827 -320.88394 -277751.61 -269119.93 8994.4229 3003800 3003800 -2424.3709 143908.11 1.3942094 296.30836 4865.6357 2005.7204 0 0 31344.661 -29575.032 -320.88394 -277751.35 -269110.37 8941.9111 3003900 3003900 -1638.5543 143908.11 1.3942094 297.23984 4713.7955 2087.7011 0 0 31515.672 -29824.372 -320.88394 -277756.83 -269264.04 8970.0209 3004000 3004000 -1488.785 143908.11 1.3942094 294.42758 4733.6012 2067.0192 0 0 31537.033 -29846.568 -320.88394 -277737.96 -269246.88 8885.1532 3004100 3004100 -1663.1184 143908.11 1.3942094 297.61347 4720.2764 2060.382 0 0 31607.156 -29908.188 -320.88394 -277730.87 -269251.25 8981.2961 3004200 3004200 -1677.2707 143908.11 1.3942094 300.18196 4717.204 2114.5599 0 0 31614.318 -29876.426 -320.88394 -277746.07 -269176.42 9058.8073 3004300 3004300 -1884.1114 143908.11 1.3942094 296.59372 4768.5206 2157.9254 0 0 31465.043 -29741.664 -320.88394 -277743.09 -269093.27 8950.5226 3004400 3004400 -1884.1237 143908.11 1.3942094 296.95758 4834.1158 2054.3968 0 0 31404.995 -29659.469 -320.88394 -277736.33 -269102.29 8961.5029 3004500 3004500 -2088.5586 143908.11 1.3942094 297.32789 4799.6568 2081.0203 0 0 31377.389 -29543.088 -320.88394 -277735.2 -269020.22 8972.6781 3004600 3004600 -1985.1639 143908.11 1.3942094 304.33318 4787.1131 2106.7182 0 0 31338.545 -29571.332 -320.88394 -277753.72 -269092.68 9184.0817 3004700 3004700 -1961.9061 143908.11 1.3942094 305.00994 4801.4968 2085.2208 0 0 31350.432 -29679.888 -320.88394 -277743.11 -269185.85 9204.5047 3004800 3004800 -1734.6872 143908.11 1.3942094 299.315 4775.5224 2124.7505 0 0 31589.525 -29935.26 -320.88394 -277746.68 -269192.14 9032.6445 3004900 3004900 -1264.3887 143908.11 1.3942094 295.10845 4846.4179 2014.508 0 0 31776.983 -30028.103 -320.88394 -277743.02 -269133.22 8905.7006 3005000 3005000 -2175.7864 143908.11 1.3942094 299.9741 4771.2145 2049.2917 0 0 31256.399 -29691.391 -320.88394 -277745.66 -269360.14 9052.5347 3005100 3005100 -1043.5628 143908.11 1.3942094 295.53217 4725.3226 2042.6691 0 0 31696.259 -29984.468 -320.88394 -277738.16 -269258.38 8918.4872 3005200 3005200 -1579.0735 143908.11 1.3942094 296.07886 4734.2627 2035.2039 0 0 31401.572 -29580.589 -320.88394 -277742.77 -269152.32 8934.9852 3005300 3005300 -2224.6497 143908.11 1.3942094 300.48558 4913.0397 2037.1115 0 0 31445.476 -29786.342 -320.88394 -277750.32 -269141.04 9067.9699 3005400 3005400 -1518.8715 143908.11 1.3942094 296.92613 4752.2892 2067.3525 0 0 31501.235 -29694.896 -320.88394 -277747.45 -269121.47 8960.5539 3005500 3005500 -1840.1796 143908.11 1.3942094 301.40363 4864.1473 2146.15 0 0 31615.746 -30249.04 -320.88394 -277758.92 -269381.92 9095.6746 3005600 3005600 -2019.7568 143908.11 1.3942094 296.41532 4888.1061 2080.9801 0 0 31524.996 -30026.804 -320.88394 -277752.08 -269284.8 8945.1388 3005700 3005700 -1692.4348 143908.11 1.3942094 299.04676 4776.4861 2085.1091 0 0 31562.572 -30023.669 -320.88394 -277746.46 -269345.96 9024.5497 3005800 3005800 -1953.1288 143908.11 1.3942094 299.40618 4948.5321 2043.7549 0 0 31633.017 -30198.262 -320.88394 -277747.76 -269320.72 9035.3963 3005900 30