#------------------------------------------------------------------------------- # 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 6 6 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 150000 150000 c_myADF1[*] file tmp1.adf mode vector compute myADF3 subset_Layer1 adf 200 3 6 6 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 6 6 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 6 6 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 8 6 6 0 4.8 0 4.8 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) = 0.2550303 grid = 36 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0036863798 estimated relative force accuracy = 1.1101423e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11000 3888 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 15 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 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 Per MPI rank memory allocation (min/avg/max) = 15.1 | 15.49 | 15.81 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 4000000 4000000 17615.782 143340.91 1.3114365 213.34579 32.105149 58.225032 0 0 37188.312 -73211.742 -319.55737 -317455.29 -353388.39 7118.113 4000100 4000100 -6585.0999 143340.91 1.3114365 281.06899 4846.3356 2271.3116 0 0 39182.054 -84177.292 -319.55737 -317562.82 -355440.41 9377.6438 4000200 4000200 -9286.2124 143340.91 1.3114365 285.3666 5465.3509 2787.9481 0 0 38965.263 -84790.445 -319.55737 -317544.04 -355115.92 9521.0303 4000300 4000300 -8693.0407 143340.91 1.3114365 291.98765 5075.539 2152.2404 0 0 38752.965 -83371.744 -319.55737 -317509.39 -354900.39 9741.9363 4000400 4000400 -8337.3018 143340.91 1.3114365 299.23363 5310.555 2623.4191 0 0 38922.322 -84093.176 -319.55737 -317537.54 -354774.42 9983.6927 4000500 4000500 -8299.8076 143340.91 1.3114365 298.74346 5317.8031 2415.2741 0 0 38983.009 -83725.985 -319.55737 -317529.06 -354538.96 9967.3386 4000600 4000600 -8540.1746 143340.91 1.3114365 299.70329 5315.9232 2225.8521 0 0 38710.896 -83210.698 -319.55737 -317524.02 -354482.04 9999.3625 4000700 4000700 -8063.9123 143340.91 1.3114365 302.11851 5365.3882 2551.0623 0 0 39094.494 -84099.958 -319.55737 -317514.54 -354603.55 10079.944 4000800 4000800 -7621.6517 143340.91 1.3114365 299.05021 5337.386 2376.9532 0 0 39190.504 -84033.058 -319.55737 -317523.18 -354651.39 9977.5731 4000900 4000900 -8411.2823 143340.91 1.3114365 298.49727 5343.711 2395.7078 0 0 38952.229 -83965.627 -319.55737 -317533.58 -354807.56 9959.1245 4001000 4001000 -7987.2104 143340.91 1.3114365 296.22453 5361.7413 2441.9346 0 0 39044.06 -84128.902 -319.55737 -317526.99 -354808.16 9883.2964 4001100 4001100 -7997.9624 143340.91 1.3114365 298.26826 5389.7222 2352.6991 0 0 39256.907 -84304.435 -319.55737 -317534.52 -354839.62 9951.4838 4001200 4001200 -8085.4299 143340.91 1.3114365 299.2257 5483.7842 2353.0412 0 0 39214.587 -84311.331 -319.55737 -317523.09 -354783 9983.4283 4001300 4001300 -7780.3033 143340.91 1.3114365 298.10397 5532.0318 2494.0597 0 0 39219.865 -84365.431 -319.55737 -317525.9 -354645.37 9946.0024 4001400 4001400 -7868.4997 143340.91 1.3114365 298.64137 5537.6754 2423.0536 0 0 39335.063 -84436.477 -319.55737 -317507.89 -354648.58 9963.9324 4001500 4001500 -7617.6997 143340.91 1.3114365 300.59751 5478.667 2386.4355 0 0 39382.918 -84515.147 -319.55737 -317535.34 -354802.46 10029.198 4001600 4001600 -8278.0237 143340.91 1.3114365 296.0436 5586.5881 2455.7774 0 0 39237.373 -84557.45 -319.55737 -317519.03 -354796.74 9877.26 4001700 4001700 -8657.7613 143340.91 1.3114365 297.78341 5746.3496 2371.8093 0 0 39284.34 -84707.796 -319.55737 -317533.69 -354838.99 9935.3074 4001800 4001800 -8131.2593 143340.91 1.3114365 299.47166 5617.0056 2437.3615 0 0 39272.734 -84556.795 -319.55737 -317522.44 -354752.13 9991.6343 4001900 4001900 -7641.6578 143340.91 1.3114365 297.87415 5625.7116 2453.1044 0 0 39541.867 -84734.325 -319.55737 -317529.23 -354642.87 9938.3348 4002000 4002000 -7730.9688 143340.91 1.3114365 297.2915 5655.9351 2372.7484 0 0 39411.945 -84540.497 -319.55737 -317527.26 -354627.13 9918.895 4002100 4002100 -8898.0225 143340.91 1.3114365 295.12887 5768.5178 2438.2908 0 0 39067.703 -84446.398 -319.55737 -317522.22 -354694.11 9846.7407 4002200 4002200 -8585.2417 143340.91 1.3114365 294.22055 5661.9055 2480.7809 0 0 39074.908 -84474.957 -319.55737 -317513.25 -354770.61 9816.4352 4002300 4002300 -8336.1163 143340.91 1.3114365 297.42011 5822.9018 2335.9113 0 0 39518.752 -85036.085 -319.55737 -317539.59 -354898.11 9923.1861 4002400 4002400 -7790.9155 143340.91 1.3114365 297.68622 5543.4708 2476.3826 0 0 39261.054 -84609.508 -319.55737 -317524.15 -354852.75 9932.0647 4002500 4002500 -8718.2977 143340.91 1.3114365 297.01833 5663.2508 2449.9979 0 0 38792.84 -84043.388 -319.55737 -317514.54 -354651.84 9909.781 4002600 4002600 -8536.7615 143340.91 1.3114365 300.75122 5624.0955 2472.4989 0 0 39007.269 -84328.699 -319.55737 -317522.99 -354747.83 10034.326 4002700 4002700 -7992.8517 143340.91 1.3114365 302.51604 5785.9922 2522.6665 0 0 39677.602 -85360.538 -319.55737 -317519.15 -354893.42 10093.208 4002800 4002800 -8741.3833 143340.91 1.3114365 295.29819 5738.9839 2461.9533 0 0 38996.485 -84445.726 -319.55737 -317535.69 -354783.99 9852.3898 4002900 4002900 -8803.5546 143340.91 1.3114365 300.00564 5734.7338 2426.7569 0 0 38966.853 -84512.858 -319.55737 -317534.06 -354918.57 10009.45 4003000 4003000 -8529.6961 143340.91 1.3114365 294.70809 5691.6292 2498.2475 0 0 39252.695 -84639.479 -319.55737 -317519.52 -354716.43 9832.7017 4003100 4003100 -8075.5094 143340.91 1.3114365 300.67336 5762.7488 2430.9975 0 0 39330.483 -84759.344 -319.55737 -317533.15 -354768.27 10031.728 4003200 4003200 -8641.9348 143340.91 1.3114365 302.5919 5828.5493 2471.5727 0 0 39168.804 -84758.634 -319.55737 -317530.82 -354820.53 10095.739 4003300 4003300 -8517.5191 143340.91 1.3114365 297.6313 5830.728 2484.7135 0 0 39103.187 -84752.068 -319.55737 -317514.88 -354848.32 9930.2323 4003400 4003400 -8518.9135 143340.91 1.3114365 294.60567 5787.9588 2455.9001 0 0 39121.717 -84665.722 -319.55737 -317522.04 -354822.19 9829.2845 4003500 4003500 -8318.4146 143340.91 1.3114365 298.42934 5800.6429 2552.1006 0 0 39384.797 -85079.015 -319.55737 -317530.32 -354871.8 9956.8583 4003600 4003600 -7591.2581 143340.91 1.3114365 300.45772 5695.3422 2392.0143 0 0 39543.28 -85015.877 -319.55737 -317514.01 -354899.25 10024.533 4003700 4003700 -7849.2507 143340.91 1.3114365 299.28317 5772.9824 2444.2079 0 0 39536.242 -85177.562 -319.55737 -317520.1 -354944.23 9985.3456 4003800 4003800 -7035.445 143340.91 1.3114365 295.08542 5541.9408 2532.8682 0 0 39423.476 -84931.859 -319.55737 -317528.46 -354962.03 9845.2911 4003900 4003900 -8089.2825 143340.91 1.3114365 294.03763 5852.2052 2449.1591 0 0 39424.671 -85105.473 -319.55737 -317523.4 -354902.84 9810.3324 4004000 4004000 -8139.4137 143340.91 1.3114365 299.15254 5729.7078 2414.2248 0 0 39171.457 -84702.001 -319.55737 -317523.4 -354910.01 9980.9873 4004100 4004100 -8686.8785 143340.91 1.3114365 298.6638 5911.2722 2405.3349 0 0 39315.618 -84963.484 -319.55737 -317540.17 -354871.43 9964.6808 4004200 4004200 -7889.665 143340.91 1.3114365 299.3261 5846.3245 2433.0151 0 0 39464.608 -85134.026 -319.55737 -317533.42 -354923.5 9986.778 4004300 4004300 -8439.7995 143340.91 1.3114365 296.5475 5914.2575 2448.9482 0 0 39418.979 -85204.144 -319.55737 -317523.85 -354945.81 9894.0721 4004400 4004400 -8649.6043 143340.91 1.3114365 297.14207 5876.2 2436.6523 0 0 39259.413 -85045.234 -319.55737 -317517.76 -354990.72 9913.9094 4004500 4004500 -8231.1111 143340.91 1.3114365 301.27643 5931.7682 2429.2029 0 0 39517.215 -85308.832 -319.55737 -317524.63 -354955.28 10051.849 4004600 4004600 -8173.7078 143340.91 1.3114365 297.99568 6005.5477 2494.7235 0 0 39517.804 -85215.3 -319.55737 -317529.23 -354726.46 9942.3896 4004700 4004700 -7942.6139 143340.91 1.3114365 300.8876 5915.5278 2482.0219 0 0 39541.768 -85320.076 -319.55737 -317521.23 -354901.98 10038.876 4004800 4004800 -7973.7484 143340.91 1.3114365 299.23445 5907.1476 2477.7667 0 0 39590.292 -85422.006 -319.55737 -317534.04 -354980.84 9983.7203 4004900 4004900 -8145.9762 143340.91 1.3114365 298.01185 5991.0951 2445.5874 0 0 39505.686 -85427.391 -319.55737 -317526.02 -355011.04 9942.9292 4005000 4005000 -8293.4754 143340.91 1.3114365 296.76658 6010.1069 2473.1696 0 0 39504.621 -85423.429 -319.55737 -317528.32 -354963.85 9901.3816 4005100 4005100 -8265.8696 143340.91 1.3114365 298.99637 5992.7475 2517.2289 0 0 39525.514 -85383.371 -319.55737 -317533.42 -354881.3 9975.7767 4005200 4005200 -8445.9452 143340.91 1.3114365 304.0979 6049.6301 2427.9799 0 0 39497.138 -85395.426 -319.55737 -317515.85 -354936.53 10145.985 4005300 4005300 -7773.6224 143340.91 1.3114365 305.95912 5909.5327 2478.7161 0 0 39626.17 -85571.904 -319.55737 -317539.47 -355096.95 10208.083 4005400 4005400 -7425.1522 143340.91 1.3114365 299.64403 5922.9781 2488.3844 0 0 39842.818 -85764.171 -319.55737 -317525.65 -355035.64 9997.3856 4005500 4005500 -7773.3044 143340.91 1.3114365 297.60172 5866.6 2511.3235 0 0 39646.187 -85571.265 -319.55737 -317523.9 -355071.05 9929.2455 4005600 4005600 -8255.764 143340.91 1.3114365 299.49545 5955.9643 2433.9375 0 0 39586.109 -85533.483 -319.55737 -317535.57 -355093.04 9992.4281 4005700 4005700 -7762.1338 143340.91 1.3114365 297.6332 5926.4838 2594.6493 0 0 39720.862 -85624.644 -319.55737 -317523.42 -354906.07 9930.2957 4005800 4005800 -7894.7478 143340.91 1.3114365 299.31996 5943.1055 2509.0824 0 0 39592.685 -85388.512 -319.55737 -317524.82 -354868.46 9986.5732 4005900 4005900 -8026.5092 143340.91 1.3114365 298.49026 5973.039 2486.41 0 0 39631.316 -85383.31 -319.55737 -317528.39 -354820.94 9958.8908 4006000 4006000 -8762.7413 143340.91 1.3114365 300.58714 6045.0582 2478.0773 0 0 39564.848 -85585.532 -319.55737 -317515.92 -355013.46 10028.852 4006100 4006100 -8132.6896 143340.91 1.3114365 299.42038 5935.1358 2429.5935 0 0 39650.806 -85611.655 -319.55737 -317537.85 -355133.97 9989.9236 4006200 4006200 -8023.6824 143340.91 1.3114365 296.91389 5989.8057 2486.6883 0 0 39842.552 -85868.554 -319.55737 -317528.6 -355078.11 9906.2965 4006300 4006300 -8405.2454 143340.91 1.3114365 296.04669 6125.9319 2499.6519 0 0 39759.793 -85851.516 -319.55737 -317516.45 -354982.59 9877.3631 4006400 4006400 -8273.0932 143340.91 1.3114365 298.32618 6004.9892 2541.0669 0 0 39593.828 -85530.163 -319.55737 -317537.87 -354928.15 9953.4164 4006500 4006500 -7744.6773 143340.91 1.3114365 299.18619 5768.3997 2430.2247 0 0 39412.212 -84993.896 -319.55737 -317529.68 -354912.74 9982.1098 4006600 4006600 -8749.4338 143340.91 1.3114365 295.10148 6103.659 2402.177 0 0 39543.458 -85490.932 -319.55737 -317531.54 -354973.17 9845.8267 4006700 4006700 -8632.8004 143340.91 1.3114365 293.04689 6145.7068 2565.508 0 0 39548.173 -85701.337 -319.55737 -317539.89 -354981.84 9777.277 4006800 4006800 -8411.7172 143340.91 1.3114365 296.91861 5978.9711 2458.2248 0 0 39474.777 -85484.324 -319.55737 -317526.39 -355098.74 9906.454 4006900 4006900 -8428.6183 143340.91 1.3114365 299.55515 5974.7003 2439.6048 0 0 39539.945 -85476.863 -319.55737 -317534.51 -355057.12 9994.4201 4007000 4007000 -8408.1222 143340.91 1.3114365 298.6309 6075.7186 2568.4288 0 0 39782.169 -85835.143 -319.55737 -317521.76 -354930.58 9963.5833 4007100 4007100 -8416.9455 143340.91 1.3114365 299.27632 6156.3096 2479.4018 0 0 39731.721 -85828.525 -319.55737 -317533.08 -354994.18 9985.1169 4007200 4007200 -8433.3281 143340.91 1.3114365 295.18162 6066.5946 2438.7732 0 0 39663.758 -85711.501 -319.55737 -317543.01 -355085.38 9848.5008 4007300 4007300 -7869.2383 143340.91 1.3114365 298.19906 5962.8894 2475.6115 0 0 39584.642 -85712.457 -319.55737 -317533.17 -355222.48 9949.1752 4007400 4007400 -8222.115 143340.91 1.3114365 295.00822 6040.6661 2500.5527 0 0 39784.785 -85897.352 -319.55737 -317544.03 -355115.38 9842.7154 4007500 4007500 -8528.3493 143340.91 1.3114365 298.44412 6088.406 2460.5629 0 0 39468.936 -85544.355 -319.55737 -317516.31 -355042.76 9957.3515 4007600 4007600 -7849.5976 143340.91 1.3114365 297.18812 6062.3069 2563.4145 0 0 39641.198 -85661.833 -319.55737 -317532.48 -354927.4 9915.4461 4007700 4007700 -7800.0913 143340.91 1.3114365 297.48956 6067.6918 2483.8187 0 0 39851.562 -85798.734 -319.55737 -317516.02 -354911.68 9925.5033 4007800 4007800 -8219.8017 143340.91 1.3114365 298.08398 6173.622 2480.111 0 0 39660.667 -85741.158 -319.55737 -317536.29 -354963.05 9945.3357 4007900 4007900 -8128.9273 143340.91 1.3114365 294.7448 6009.6189 2453.5958 0 0 39545.56 -85554.538 -319.55737 -317516.95 -355062.72 9833.9266 4008000 4008000 -8422.1964 143340.91 1.3114365 296.54541 6195.8655 2439.2302 0 0 39816.018 -86071.041 -319.55737 -317541.53 -355161.45 9894.0026 4008100 4008100 -8462.6686 143340.91 1.3114365 293.68968 6208.3512 2480.7473 0 0 39803.404 -85947.93 -319.55737 -317527.6 -354983.03 9798.7234 4008200 4008200 -7585.1199 143340.91 1.3114365 301.1388 5894.1765 2385.614 0 0 39778.332 -85646.067 -319.55737 -317533 -355120.95 10047.257 4008300 4008300 -7997.8256 143340.91 1.3114365 297.85652 6064.083 2429.8691 0 0 39628.418 -85559.634 -319.55737 -317528.25 -354965.52 9937.7466 4008400 4008400 -8072.5745 143340.91 1.3114365 302.22718 6003.1035 2523.7474 0 0 39468.396 -85599.131 -319.55737 -317527.53 -355131.41 10083.57 4008500 4008500 -7649.3824 143340.91 1.3114365 296.07048 6017.6878 2484.4884 0 0 39843.798 -85860.493 -319.55737 -317520.02 -355034.54 9878.1569 4008600 4008600 -8293.4008 143340.91 1.3114365 293.22843 6088.2089 2462.6345 0 0 39752.06 -85836.737 -319.55737 -317533.05 -355066.88 9783.334 4008700 4008700 -9012.0064 143340.91 1.3114365 297.97341 6012.1519 2454.3055 0 0 39387.384 -85675.949 -319.55737 -317527.08 -355349.19 9941.6465 4008800 4008800 -8541.5177 143340.91 1.3114365 296.51511 6035.5217 2478.1345 0 0 39659.019 -85837.315 -319.55737 -317534.7 -355199.34 9892.9916 4008900 4008900 -8447.7525 143340.91 1.3114365 299.1492 6094.1899 2554.7115 0 0 39462.127 -85692.031 -319.55737 -317527.51 -355108.51 9980.8758 4009000 4009000 -8416.7723 143340.91 1.3114365 297.22675 6212.0557 2455.7367 0 0 39650.947 -85751.594 -319.55737 -317533.36 -354966.22 9916.7349 4009100 4009100 -8678.9941 143340.91 1.3114365 302.11003 6065.3451 2408.1598 0 0 39339.338 -85356.357 -319.55737 -317528.31 -355071.83 10079.661 4009200 4009200 -8760.1806 143340.91 1.3114365 295.69918 6306.7686 2492.7292 0 0 39636.571 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