#------------------------------------------------------------------------------- # 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 | 15.46 | 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 3000000 3000000 17483.26 143340.91 1.3114365 209.05224 35.992567 59.837145 0 0 37140.324 -73174.973 -319.55737 -317447.89 -353386.71 6974.8623 3000100 3000100 -7471.2607 143340.91 1.3114365 279.73265 5036.5482 2285.5021 0 0 38839.221 -84103.522 -319.55737 -317564.5 -355506.76 9333.058 3000200 3000200 -9814.5654 143340.91 1.3114365 288.91934 5393.906 2675.5691 0 0 38582.611 -84427.298 -319.55737 -317545.08 -355320.29 9639.5647 3000300 3000300 -9153.2801 143340.91 1.3114365 288.26538 5234.3777 2091.5145 0 0 38686.516 -83322.583 -319.55737 -317514.1 -354824.27 9617.7457 3000400 3000400 -8071.8931 143340.91 1.3114365 296.46067 5337.7848 2664.2168 0 0 39273.962 -84424.916 -319.55737 -317544.76 -354693.71 9891.1751 3000500 3000500 -8086.6783 143340.91 1.3114365 298.01398 5225.6373 2420.3818 0 0 39073.584 -83693.748 -319.55737 -317515.75 -354489.9 9943 3000600 3000600 -8593.0706 143340.91 1.3114365 298.63409 5370.4079 2349.43 0 0 38729.607 -83365.513 -319.55737 -317519.89 -354435.96 9963.6895 3000700 3000700 -8043.2153 143340.91 1.3114365 301.29562 5346.4385 2464.1537 0 0 38808.519 -83696.703 -319.55737 -317519.33 -354596.92 10052.489 3000800 3000800 -8137.1275 143340.91 1.3114365 299.53941 5425.2804 2306.8542 0 0 39230.799 -84194.89 -319.55737 -317518.68 -354750.63 9993.895 3000900 3000900 -8575.4328 143340.91 1.3114365 298.59484 5386.0344 2359.1191 0 0 38926.722 -84030.551 -319.55737 -317516.65 -354875.32 9962.38 3001000 3001000 -7722.1133 143340.91 1.3114365 298.73333 5414.8136 2369.5714 0 0 39283.949 -84432.181 -319.55737 -317527.6 -354891.45 9967.0006 3001100 3001100 -8482.406 143340.91 1.3114365 295.25413 5535.8445 2488.8156 0 0 39080.624 -84226.113 -319.55737 -317522.04 -354642.87 9850.92 3001200 3001200 -7715.2076 143340.91 1.3114365 301.66686 5428.6744 2499.5345 0 0 39031.426 -84128.248 -319.55737 -317536.16 -354704.77 10064.875 3001300 3001300 -8145.0188 143340.91 1.3114365 300.95695 5542.1025 2481.1309 0 0 39094.008 -84275.058 -319.55737 -317514.85 -354672.67 10041.19 3001400 3001400 -8036.2043 143340.91 1.3114365 298.36461 5594.1667 2406.0812 0 0 39137.598 -84371.843 -319.55737 -317530.46 -354764.46 9954.6986 3001500 3001500 -8305.2732 143340.91 1.3114365 297.24864 5660.0388 2347.8372 0 0 39177.093 -84523.482 -319.55737 -317520.74 -354859.25 9917.465 3001600 3001600 -8536.2197 143340.91 1.3114365 300.15263 5561.2445 2462.096 0 0 38967.153 -84457.623 -319.55737 -317511.55 -354978.68 10014.354 3001700 3001700 -8841.5836 143340.91 1.3114365 298.95542 5670.8414 2380.6366 0 0 39098.132 -84570.37 -319.55737 -317523.67 -354944.43 9974.4103 3001800 3001800 -8737.0732 143340.91 1.3114365 296.54172 5683.4621 2433.9766 0 0 39154.698 -84591.5 -319.55737 -317512.27 -354831.63 9893.8795 3001900 3001900 -8814.0622 143340.91 1.3114365 297.49607 5696.0503 2480.2949 0 0 38879.874 -84283.367 -319.55737 -317530.65 -354757.8 9925.7206 3002000 3002000 -8581.0172 143340.91 1.3114365 300.08987 5687.2876 2412.6907 0 0 39181.074 -84478.313 -319.55737 -317531.27 -354728.54 10012.261 3002100 3002100 -8704.2807 143340.91 1.3114365 302.25038 5788.7241 2408.1176 0 0 39061.545 -84462.738 -319.55737 -317534.4 -354738.75 10084.344 3002200 3002200 -8783.3546 143340.91 1.3114365 298.41147 5739.751 2404.5898 0 0 39222.665 -84691.868 -319.55737 -317524.48 -354849.34 9956.2621 3002300 3002300 -8463.5725 143340.91 1.3114365 296.35069 5727.5023 2368.8725 0 0 39189.558 -84630.216 -319.55737 -317527.99 -354872.27 9887.5057 3002400 3002400 -8767.8437 143340.91 1.3114365 297.68435 5741.1588 2474.8039 0 0 39159.788 -84758.733 -319.55737 -317517.72 -354900.7 9932.0021 3002500 3002500 -8045.3433 143340.91 1.3114365 297.7826 5669.384 2469.5469 0 0 39334.113 -84745.167 -319.55737 -317516.54 -354788.67 9935.2802 3002600 3002600 -8067.9983 143340.91 1.3114365 301.24182 5697.8187 2457.4497 0 0 39378.308 -84833.306 -319.55737 -317514.77 -354814.5 10050.695 3002700 3002700 -8520.0274 143340.91 1.3114365 298.06947 5886.2213 2441.7879 0 0 39484.698 -85082.652 -319.55737 -317523.74 -354793.69 9944.8514 3002800 3002800 -8586.4017 143340.91 1.3114365 295.73847 5673.9382 2443.2499 0 0 38927.958 -84427.54 -319.55737 -317526.06 -354908.46 9867.0794 3002900 3002900 -8411.954 143340.91 1.3114365 297.93018 5805.3314 2526.98 0 0 39173.839 -84966.123 -319.55737 -317531.57 -354991.55 9940.2042 3003000 3003000 -8733.8075 143340.91 1.3114365 296.06473 5774.635 2369.5669 0 0 39051.609 -84529.533 -319.55737 -317514.14 -354847.87 9877.965 3003100 3003100 -8453.7778 143340.91 1.3114365 297.29717 5850.1916 2486.1377 0 0 39448.21 -85091.732 -319.55737 -317519.1 -354826.29 9919.0842 3003200 3003200 -8711.1787 143340.91 1.3114365 300.59695 5849.8219 2398.6046 0 0 39183.433 -84850.784 -319.55737 -317525.25 -354944.18 10029.179 3003300 3003300 -8308.3577 143340.91 1.3114365 297.90412 5761.3427 2433.4895 0 0 39091.929 -84701.65 -319.55737 -317510.63 -354925.52 9939.3348 3003400 3003400 -8841.1899 143340.91 1.3114365 297.65631 5872.9067 2482.1283 0 0 39307.053 -85128.272 -319.55737 -317522.4 -354988.58 9931.0666 3003500 3003500 -8899.5673 143340.91 1.3114365 298.2008 5863.9411 2500.7555 0 0 39333.014 -85239.07 -319.55737 -317513.67 -355055.03 9949.2332 3003600 3003600 -8688.9619 143340.91 1.3114365 300.74939 5770.2246 2372.4672 0 0 39227.748 -84963.03 -319.55737 -317515.48 -355108.07 10034.265 3003700 3003700 -8929.4697 143340.91 1.3114365 300.40361 5942.373 2480.1431 0 0 39288.515 -85182.989 -319.55737 -317518.15 -354990.1 10022.728 3003800 3003800 -8706.9335 143340.91 1.3114365 296.96041 6041.4209 2514.4709 0 0 39507.913 -85333.294 -319.55737 -317522.49 -354791.98 9907.8487 3003900 3003900 -8254.3512 143340.91 1.3114365 297.61413 5869.3096 2462.8108 0 0 39499.505 -85145.443 -319.55737 -317526.94 -354840.76 9929.6595 3004000 3004000 -8482.5677 143340.91 1.3114365 297.92298 5904.8667 2441.1279 0 0 39401.421 -85276.786 -319.55737 -317531.43 -355060.8 9939.9639 3004100 3004100 -9130.3055 143340.91 1.3114365 295.11343 5982.2697 2438.9491 0 0 39383.25 -85317.946 -319.55737 -317523.16 -355036.64 9846.2256 3004200 3004200 -8889.922 143340.91 1.3114365 300.56788 5938.4487 2415.0497 0 0 39282.495 -85231.51 -319.55737 -317546.38 -355141.89 10028.209 3004300 3004300 -8348.2978 143340.91 1.3114365 295.88066 5882.7811 2457.8954 0 0 39381.913 -85081.553 -319.55737 -317537.49 -354896.46 9871.8237 3004400 3004400 -8305.0895 143340.91 1.3114365 300.37967 5903.3109 2401.6076 0 0 39398.573 -85044.778 -319.55737 -317524.09 -354865.38 10021.929 3004500 3004500 -8575.8201 143340.91 1.3114365 302.2664 5941.5293 2426.6442 0 0 39347.582 -85079.428 -319.55737 -317525.93 -354889.61 10084.879 3004600 3004600 -8761.6796 143340.91 1.3114365 299.18941 5906.2704 2468.6209 0 0 39153.194 -84893.598 -319.55737 -317511.53 -354877.04 9982.2174 3004700 3004700 -7854.3367 143340.91 1.3114365 300.17259 5757.0602 2478.9029 0 0 39377.385 -85109.252 -319.55737 -317518.95 -355014.85 10015.021 3004800 3004800 -8594.0204 143340.91 1.3114365 299.34663 5992.9036 2495.7822 0 0 39396.864 -85462.804 -319.55737 -317514.8 -355092.05 9987.4629 3004900 3004900 -8738.4818 143340.91 1.3114365 296.47983 5942.7027 2479.9337 0 0 39452.225 -85417.344 -319.55737 -317532.81 -355075.29 9891.8145 3005000 3005000 -8749.6594 143340.91 1.3114365 299.20409 5968.6426 2543.9106 0 0 39460.922 -85560.649 -319.55737 -317517.67 -355104.84 9982.7071 3005100 3005100 -8694.8619 143340.91 1.3114365 301.55935 5951.1268 2420.2137 0 0 39214.144 -85035.245 -319.55737 -317518.44 -354968.2 10061.289 3005200 3005200 -8606.9173 143340.91 1.3114365 298.20128 6010.3831 2476.7549 0 0 39505.067 -85360.699 -319.55737 -317525.76 -354894.25 9949.2493 3005300 3005300 -8279.9816 143340.91 1.3114365 299.67637 6046.2382 2414.0367 0 0 39718.188 -85701.964 -319.55737 -317532.45 -355055.95 9998.4643 3005400 3005400 -8558.5625 143340.91 1.3114365 294.96465 5868.479 2488.151 0 0 39308.452 -85129.64 -319.55737 -317538.86 -355003.42 9841.2616 3005500 3005500 -8422.7644 143340.91 1.3114365 293.73758 5960.3516 2551.6274 0 0 39359.69 -85309.63 -319.55737 -317515.97 -354953.93 9800.3215 3005600 3005600 -7966.2044 143340.91 1.3114365 300.18519 5807.8807 2478.0401 0 0 39502.594 -85377.756 -319.55737 -317531.19 -355120.44 10015.441 3005700 3005700 -7640.2006 143340.91 1.3114365 299.31337 5784.5108 2593.5221 0 0 39483.37 -85444.179 -319.55737 -317521.81 -355104.58 9986.353 3005800 3005800 -9016.697 143340.91 1.3114365 298.802 6051.6301 2438.5888 0 0 39323.554 -85405.275 -319.55737 -317533.54 -355125.04 9969.2918 3005900 3005900 -8339.9657 143340.91 1.3114365 294.95632 5821.0421 2537.9196 0 0 39182.532 -85081.162 -319.55737 -317523.97 -355063.64 9840.9835 3006000 3006000 -8314.812 143340.91 1.3114365 297.67808 5918.341 2505.9817 0 0 39326.961 -85331.066 -319.55737 -317514.99 -355094.77 9931.793 3006100 3006100 -9509.7487 143340.91 1.3114365 298.94223 6135.9721 2463.0422 0 0 39287.966 -85355.216 -319.55737 -317530.52 -354998.75 9973.9705 3006200 3006200 -8840.3418 143340.91 1.3114365 298.09796 6027.3738 2473.1887 0 0 39315.294 -85201.674 -319.55737 -317518.84 -354904.66 9945.8021 3006300 3006300 -8583.7099 143340.91 1.3114365 297.46631 6051.9583 2479.5975 0 0 39614.256 -85578.287 -319.55737 -317532.2 -354964.67 9924.7274 3006400 3006400 -8748.8439 143340.91 1.3114365 296.49848 5990.5875 2390.2628 0 0 39326.234 -85309.544 -319.55737 -317530.2 -355132.66 9892.4366 3006500 3006500 -8530.492 143340.91 1.3114365 294.90566 6072.1571 2506.6104 0 0 39413.879 -85535.225 -319.55737 -317518.67 -355061.25