#------------------------------------------------------------------------------- # 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 150000 150000 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 150000 150000 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 150000 150000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.7 0 2.7 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 timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25956456 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0028924598 estimated relative force accuracy = 8.7105569e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13068 4800 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 = 5 7 13 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) = 16.07 | 16.69 | 17.45 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 366141.72 143799.62 1.371895 213.52851 289.44252 393.01247 0 0 271374.66 -52212.862 -383.45046 -379002.86 -159158.61 8236.1537 3000100 3000100 333709.61 143799.62 1.371895 285.38501 7447.3294 2828.8363 0 0 274251.86 -67169.662 -383.45046 -379120.61 -161762.25 11007.78 3000200 3000200 334286.33 143799.62 1.371895 289.59338 7638.8391 3228.5346 0 0 274449.35 -67708.594 -383.45046 -379095.81 -161487.69 11170.104 3000300 3000300 334076.87 143799.62 1.371895 295.75659 7812.4786 2824.5861 0 0 274689.77 -67576.766 -383.45046 -379070.48 -161320.41 11407.829 3000400 3000400 335380.57 143799.62 1.371895 300.13426 7656.0162 2947.664 0 0 275204.11 -67928.776 -383.45046 -379081.68 -161202.67 11576.683 3000500 3000500 335205.57 143799.62 1.371895 301.84532 7679.5176 2928.7031 0 0 275160.15 -67838.581 -383.45046 -379082.11 -161152.33 11642.682 3000600 3000600 334963.59 143799.62 1.371895 299.21735 7769.8718 2925.3715 0 0 274983.7 -67744.065 -383.45046 -379080.38 -161145.5 11541.317 3000700 3000700 335236.24 143799.62 1.371895 297.90914 7665.8898 2929.2424 0 0 275282.05 -68059.937 -383.45046 -379083.4 -161266.15 11490.857 3000800 3000800 334988.72 143799.62 1.371895 297.168 7490.0943 2842.1954 0 0 274820.26 -67439.095 -383.45046 -379069.73 -161356.28 11462.27 3000900 3000900 334788.54 143799.62 1.371895 297.92838 7667.6761 3021.2764 0 0 274933.72 -67925.45 -383.45046 -379085.11 -161387.88 11491.599 3001000 3001000 334244.2 143799.62 1.371895 295.56004 7639.1916 3048.7156 0 0 274588.82 -67489.485 -383.45046 -379084.54 -161297.3 11400.248 3001100 3001100 334403.75 143799.62 1.371895 300.1812 7679.3995 2882.9165 0 0 274664.42 -67597.222 -383.45046 -379081.35 -161451.84 11578.494 3001200 3001200 334313.54 143799.62 1.371895 298.11753 7656.5181 3026.6158 0 0 274524.69 -67473.234 -383.45046 -379077.98 -161343.39 11498.894 3001300 3001300 334473.58 143799.62 1.371895 297.78237 7896.887 3024.7334 0 0 274973.05 -68029.835 -383.45046 -379085.14 -161220.3 11485.967 3001400 3001400 334662.17 143799.62 1.371895 299.14975 8018.918 3022.7877 0 0 274870.1 -68037.541 -383.45046 -379072.93 -161198.67 11538.709 3001500 3001500 334802.77 143799.62 1.371895 299.48992 7864.8718 2925.4269 0 0 275259.87 -68308.193 -383.45046 -379079.33 -161337.35 11551.83 3001600 3001600 334719.03 143799.62 1.371895 296.61774 7927.1421 2933.1498 0 0 275027.89 -68224.143 -383.45046 -379088.21 -161424.17 11441.045 3001700 3001700 334952.71 143799.62 1.371895 296.64697 7937.8319 2995.4166 0 0 275254.72 -68530.193 -383.45046 -379075.94 -161418.17 11442.173 3001800 3001800 334322.98 143799.62 1.371895 298.33167 8126.1192 3009.0773 0 0 275123.7 -68567.719 -383.45046 -379081.48 -161390.3 11507.154 3001900 3001900 334732.13 143799.62 1.371895 301.00466 8002.2102 2990.2747 0 0 275260.87 -68601.495 -383.45046 -379063.3 -161411.44 11610.256 3002000 3002000 334345.32 143799.62 1.371895 299.48574 8116.6241 2921.3191 0 0 275296 -68638.058 -383.45046 -379062.29 -161366.41 11551.669 3002100 3002100 334202.98 143799.62 1.371895 297.75572 7916.2977 2943.4937 0 0 274647.76 -67889.393 -383.45046 -379050.83 -161432.67 11484.939 3002200 3002200 334464.18 143799.62 1.371895 294.60196 8095.8086 3047.5681 0 0 275151.14 -68620.83 -383.45046 -379078.97 -161405.28 11363.293 3002300 3002300 333991.12 143799.62 1.371895 298.96674 8110.3889 3006.8295 0 0 274990.93 -68571.787 -383.45046 -379082.21 -161545.85 11531.65 3002400 3002400 334599.27 143799.62 1.371895 298.84367 8142.9599 3086.7775 0 0 275241 -68781.709 -383.45046 -379091.96 -161402.93 11526.903 3002500 3002500 334005.02 143799.62 1.371895 303.78298 8145.3986 2936.6631 0 0 275097.97 -68538.127 -383.45046 -379086.19 -161444.28 11717.421 3002600 3002600 333860.25 143799.62 1.371895 300.91988 8344.1581 2903.7411 0 0 275209.8 -68794.642 -383.45046 -379085.61 -161422.55 11606.986 3002700 3002700 333969.57 143799.62 1.371895 297.65263 8211.4965 3014.8249 0 0 275036.78 -68595.184 -383.45046 -379081.52 -161413.6 11480.963 3002800 3002800 334606.03 143799.62 1.371895 299.62431 8178.124 3120.8138 0 0 275377.12 -69138.932 -383.45046 -379067.13 -161530.01 11557.014 3002900 3002900 333951.93 143799.62 1.371895 296.32073 8238.1673 2960.0619 0 0 275317.06 -68939.617 -383.45046 -379081.67 -161506 11429.589 3003000 3003000 335456.93 143799.62 1.371895 295.36523 8070.0662 2996.8718 0 0 275476.91 -68994.81 -383.45046 -379070.27 -161521.23 11392.734 3003100 3003100 334749.39 143799.62 1.371895 300.12347 8248.9677 2961.8031 0 0 275382.94 -69051.832 -383.45046 -379078.11 -161536.23 11576.267 3003200 3003200 334608.2 143799.62 1.371895 299.11557 8256.2851 3072.4916 0 0 275377.96 -68992.145 -383.45046 -379071.58 -161357 11537.391 3003300 3003300 335429.22 143799.62 1.371895 299.53945 8152.3119 3037.6379 0 0 275482.82 -69067.374 -383.45046 -379073.19 -161467.8 11553.74 3003400 3003400 334180.35 143799.62 1.371895 296.68145 8170.6731 2875.526 0 0 274929.52 -68409.662 -383.45046 -379072.1 -161506.04 11443.502 3003500 3003500 334481.45 143799.62 1.371895 297.86148 8291.1468 3065.9653 0 0 275506.95 -69374.423 -383.45046 -379059.09 -161569.46 11489.018 3003600 3003600 334065.32 143799.62 1.371895 298.4401 8335.1332 3027.2308 0 0 275274.26 -69188.954 -383.45046 -379071.87 -161624.2 11511.337 3003700 3003700 334202.24 143799.62 1.371895 295.8132 8247.4965 3004.7619 0 0 275454.28 -69264.285 -383.45046 -379073.33 -161631.08 11410.013 3003800 3003800 334264.59 143799.62 1.371895 293.68161 8093.4659 3179.0897 0 0 275235.33 -69062.681 -383.45046 -379091.94 -161646.74 11327.794 3003900 3003900 335097.72 143799.62 1.371895 295.12767 8168.138 3025.8143 0 0 275275.01 -68977.574 -383.45046 -379065.41 -161574.02 11383.57 3004000 3004000 335058.3 143799.62 1.371895 302.05012 8045.6214 3033.3967 0 0 275282.05 -68972.513 -383.45046 -379071.98 -161683.42 11650.581 3004100 3004100 334479.48 143799.62 1.371895 302.11797 8296.4854 2969.1406 0 0 275433.16 -69340.737 -383.45046 -379071.59 -161713.55 11653.198 3004200 3004200 334258.01 143799.62 1.371895 297.30491 8341.8475 2906.1356 0 0 275367.3 -69142.939 -383.45046 -379068.68 -161596.33 11467.551 3004300 3004300 334246.99 143799.62 1.371895 299.78409 8408.8465 3092.9116 0 0 275455.28 -69568.144 -383.45046 -379091.53 -161702.63 11563.177 3004400 3004400 335049.04 143799.62 1.371895 299.69293 8093.5292 3061.4594 0 0 275475.99 -69341.098 -383.45046 -379088.86 -161798.98 11559.66 3004500 3004500 334673.6 143799.62 1.371895 296.99837 8283.7348 3101.5793 0 0 275492.11 -69605.544 -383.45046 -379069.16 -161797.28 11455.727 3004600 3004600 335023.16 143799.62 1.371895 294.59034 8215.3376 3067.3948 0 0 275924.81 -69825.671 -383.45046 -379068.75 -161686.88 11362.845 3004700 3004700 333816.09 143799.62 1.371895 297.40609 8461.0079 2974.1767 0 0 275243.31 -69212.153 -383.45046 -379074.31 -161607.97 11471.453 3004800 3004800 335082.3 143799.62 1.371895 299.47085 8285.516 3008.5336 0 0 275649.52 -69495.286 -383.45046 -379081.59 -161633.31 11551.095 3004900 3004900 334296.5 143799.62 1.371895 300.94696 8248.9919 2948.4544 0 0 274988.01 -68840.295 -383.45046 -379078.62 -161733.45 11608.031 3005000 3005000 334170.34 143799.62 1.371895 297.34466 8292.0045 3058.2744 0 0 275266.37 -69228.33 -383.45046 -379070.27 -161681.96 11469.084 3005100 3005100 335364.34 143799.62 1.371895 297.3863 8061.8048 3044.1789 0 0 275485.08 -69324.706 -383.45046 -379088.76 -161822.41 11470.69 3005200 3005200 333794.55 143799.62 1.371895 295.42666 8380.1449 3012.9396 0 0 275321.65 -69534.291 -383.45046 -379066.83 -161886.38 11395.103 3005300 3005300 334364.17 143799.62 1.371895 295.75198 8353.6626 2999.6868 0 0 275348.02 -69356.773 -383.45046 -379067.7 -161723.1 11407.651 3005400 3005400 334040.34 143799.62 1.371895 296.30205 8400.2021 2965.9041 0 0 275261.15 -69168.741 -383.45046 -379087.55 -161629.03 11428.869 3005500 3005500 334278.11 143799.62 1.371895 300.25977 8403.8595 3075.7197 0 0 275483 -69537.354 -383.45046 -379075.06 -161649.84 11581.524 3005600 3005600 334241.36 143799.62 1.371895 298.25583 8395.2435 3054.4802 0 0 275575.77 -69486.554 -383.45046 -379070.61 -161531.68 11504.229 3005700 3005700 334283.75 143799.62 1.371895 299.68139 8433.3017 3033.028 0 0 275278.64 -69351.905 -383.45046 -379067.4 -161674.33 11559.215 3005800 3005800 333578.49 143799.62 1.371895 295.18579 8449.0363 3045.0623 0 0 275275.87 -69392.941 -383.45046 -379064.24 -161687.21 11385.812 3005900 3005900 334442.2 143799.62 1.371895 299.01202 8336.9686 3067.1674 0 0 275399.76 -69566.965 -383.45046 -379070.97 -161834.03 11533.396 3006000 3006000 333948.02 143799.62 1.371895 294.9066 8408.3253 3055.4938 0 0 275381.35 -69423.921 -383.45046 -379068.25 -161647 11375.043 3006100 3006100 334458.72 143799.62 1.371895 298.36996 8380.8959 2965.7519 0 0 275364.75 -69217.875 -383.45046 -379088.96 -161595.43 11508.631 3006200 3006200 334909.03 143799.62 1.371895 302.03436 8291.3827 2966.9309 0 0 275389.5 -69238.489 -383.45046 -379076.09 -161666.76 11649.973 3006300 3006300 335194.51 143799.62 1.371895 296.09548 8194.0876 3131.6914 0 0 275477.66 -69254.19 -383.45046 -379074.16 -161524.92 11420.901 3006400 3006400 334950.56 143799.62 1.371895 299.22126 8221.7728 2972.4945 0