#------------------------------------------------------------------------------- # 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 10000 10000 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 10000 10000 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 10000 10000 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 10000 10000 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 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) = 0.2550303 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 = 7000 2016 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) = 13.98 | 14.29 | 14.66 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 10000 10000 17586.78 143340.91 1.3114365 205.95873 31.39117 70.411861 0 0 37242.335 -73151.756 -319.55737 -317422.88 -353230.49 6871.6497 10100 10100 -7075.281 143340.91 1.3114365 277.9631 4957.7173 2242.3992 0 0 39006.268 -84040.103 -319.55737 -317542.79 -355376.51 9274.0183 10200 10200 -9257.7182 143340.91 1.3114365 286.6628 5473.1369 2791.8719 0 0 39187.404 -85077.865 -319.55737 -317521.81 -355147.26 9564.277 10300 10300 -8034.6646 143340.91 1.3114365 287.72015 5077.7654 2117.0759 0 0 38926.591 -83325.422 -319.55737 -317485.63 -354689.62 9599.5545 10400 10400 -8566.3602 143340.91 1.3114365 294.70612 5452.2181 2723.907 0 0 39082.918 -84246.005 -319.55737 -317506.68 -354493.64 9832.636 10500 10500 -8246.3697 143340.91 1.3114365 302.7628 5336.8177 2331.9489 0 0 39081.441 -83723.325 -319.55737 -317502.6 -354475.71 10101.441 10600 10600 -8342.333 143340.91 1.3114365 300.21929 5439.6881 2332.3467 0 0 38998.351 -83609.887 -319.55737 -317481.42 -354320.92 10016.579 10700 10700 -8239.0265 143340.91 1.3114365 298.11538 5427.1376 2448.6533 0 0 39030.846 -83778.151 -319.55737 -317487.55 -354359.06 9946.3833 10800 10800 -8256.5765 143340.91 1.3114365 295.45306 5467.7932 2425.0705 0 0 39257.181 -84072.271 -319.55737 -317494.05 -354416.27 9857.5571 10900 10900 -8156.6319 143340.91 1.3114365 294.9511 5494.5256 2545.4312 0 0 39402.113 -84442.216 -319.55737 -317485.2 -354485.35 9840.8096 11000 11000 -8745.2685 143340.91 1.3114365 298.58687 5565.2441 2423.836 0 0 38953.398 -84016.6 -319.55737 -317515.11 -354589.24 9962.114 11100 11100 -8077.8598 143340.91 1.3114365 299.40423 5390.8017 2444.4421 0 0 39054.473 -83925.034 -319.55737 -317478.74 -354514.06 9989.3845 11200 11200 -7317.1346 143340.91 1.3114365 300.27005 5497.7256 2502.7399 0 0 39606.264 -84526.266 -319.55737 -317497.62 -354417.16 10018.272 11300 11300 -7926.4642 143340.91 1.3114365 302.05831 5530.4198 2403.0862 0 0 39410.615 -84377.771 -319.55737 -317511.42 -354545.07 10077.936 11400 11400 -9133.9811 143340.91 1.3114365 295.85646 5768.0576 2452.4747 0 0 39133.359 -84360.636 -319.55737 -317477.05 -354483.8 9871.016 11500 11500 -7961.9783 143340.91 1.3114365 297.2868 5530.7682 2401.786 0 0 39086.155 -84081.11 -319.55737 -317491 -354553.4 9918.7382 11600 11600 -9059.0546 143340.91 1.3114365 298.36308 5636.6174 2443.7048 0 0 38938.317 -84077.76 -319.55737 -317501.66 -354560.79 9954.6477 11700 11700 -8438.8391 143340.91 1.3114365 299.45671 5614.3312 2462.6353 0 0 39118.944 -84242.933 -319.55737 -317491.97 -354538.99 9991.1356 11800 11800 -8220.5138 143340.91 1.3114365 300.13773 5638.856 2507.9814 0 0 39274.899 -84455.838 -319.55737 -317510.6 -354544.7 10013.857 11900 11900 -8743.49 143340.91 1.3114365 299.37211 5682.8389 2506.6261 0 0 39269.013 -84544.677 -319.55737 -317498.52 -354584.72 9988.313 12000 12000 -7915.6242 143340.91 1.3114365 295.93488 5557.1319 2460.6365 0 0 39284.759 -84402.253 -319.55737 -317501.21 -354600.93 9873.6326 12100 12100 -8783.186 143340.91 1.3114365 297.76999 5785.3781 2440.9854 0 0 39267.757 -84671.324 -319.55737 -317504.19 -354681.4 9934.8597 12200 12200 -8163.5133 143340.91 1.3114365 302.72583 5717.7684 2466.8863 0 0 39322.391 -84687.613 -319.55737 -317512.51 -354693.08 10100.207 12300 12300 -8493.9994 143340.91 1.3114365 300.86148 5796.1689 2430.9652 0 0 39190.914 -84426.335 -319.55737 -317492.56 -354500.85 10038.005 12400 12400 -7876.0166 143340.91 1.3114365 296.95441 5703.8824 2512.2911 0 0 39376.684 -84519.66 -319.55737 -317502.9 -354429.7 9907.6485 12500 12500 -8234.3242 143340.91 1.3114365 299.87785 5761.0671 2489.0708 0 0 39502.06 -84871.722 -319.55737 -317496.14 -354615.66 10005.187 12600 12600 -8039.0076 143340.91 1.3114365 297.42746 5795.4592 2496.063 0 0 39663.185 -85059.631 -319.55737 -317513.11 -354618.03 9923.4313 12700 12700 -7826.8367 143340.91 1.3114365 294.40672 5722.4146 2490.1046 0 0 39376.809 -84717.351 -319.55737 -317492.93 -354620.96 9822.6467 12800 12800 -8882.7839 143340.91 1.3114365 294.6271 5863.1098 2518.9131 0 0 39295.164 -84985.442 -319.55737 -317517.94 -354826.19 9829.9996 12900 12900 -8561.3558 143340.91 1.3114365 294.18216 5788.4546 2450.4291 0 0 39327.408 -84860.196 -319.55737 -317493.78 -354787.69 9815.1544 13000 13000 -8901.523 143340.91 1.3114365 296.6584 5970.1967 2443.6485 0 0 39332.301 -84897.98 -319.55737 -317521.88 -354673.72 9897.7722 13100 13100 -7983.4899 143340.91 1.3114365 295.86768 5734.4773 2473.0301 0 0 39255.757 -84503.255 -319.55737 -317508.96 -354548.95 9871.3903 13200 13200 -8466.1584 143340.91 1.3114365 299.52324 5997.521 2430.0536 0 0 39620.055 -85121.868 -319.55737 -317503.34 -354577.57 9993.3553 13300 13300 -8270.6039 143340.91 1.3114365 299.40374 5911.0202 2479.8197 0 0 39508.421 -85067.345 -319.55737 -317508.69 -354676.77 9989.3683 13400 13400 -8385.537 143340.91 1.3114365 297.98608 5968.7563 2444.8328 0 0 39594.138 -85247.791 -319.55737 -317516.3 -354756.36 9942.0694 13500 13500 -8571.2897 143340.91 1.3114365 297.77559 5883.6193 2510.638 0 0 39536.431 -85200.683 -319.55737 -317494.76 -354764.76 9935.0464 13600 13600 -9162.9865 143340.91 1.3114365 297.06641 6018.13 2527.8347 0 0 39350.574 -85129.016 -319.55737 -317516.83 -354749.3 9911.3851 13700 13700 -8271.8768 143340.91 1.3114365 298.01575 5878.4219 2484.3089 0 0 39268.233 -84784.393 -319.55737 -317501.79 -354655.22 9943.059 13800 13800 -8058.2825 143340.91 1.3114365 301.10325 5949.697 2540.4857 0 0 39413.649 -84995.645 -319.55737 -317489.13 -354580.94 10046.071 13900 13900 -8325.3224 143340.91 1.3114365 300.33265 5912.1265 2533.2666 0 0 39351.714 -84880.481 -319.55737 -317505.39 -354588.77 10020.361 14000 14000 -8396.6619 143340.91 1.3114365 299.32484 5890.175 2479.4274 0 0 39205.049 -84722.826 -319.55737 -317504.39 -354652.57 9986.7359 14100 14100 -8764.9492 143340.91 1.3114365 298.78716 5876.3661 2455.8457 0 0 39099.57 -84674.515 -319.55737 -317514.33 -354757.06 9968.7967 14200 14200 -8832.4921 143340.91 1.3114365 296.79937 6011.1979 2544.9733 0 0 39294.578 -85057.465 -319.55737 -317508.74 -354715.46 9902.4756 14300 14300 -8788.1816 143340.91 1.3114365 297.85791 6084.1087 2517.7242 0 0 39512.096 -85324.065 -319.55737 -317502.86 -354712.99 9937.7928 14400 14400 -8600.6424 143340.91 1.3114365 298.87377 5977.2405 2484.4171 0 0 39241.261 -84877.792 -319.55737 -317499.23 -354674.11 9971.6864 14500 14500 -7882.5083 143340.91 1.3114365 300.18267 6015.7778 2474.0641 0 0 39535.925 -84982.367 -319.55737 -317513.37 -354469.97 10015.357 14600 14600 -8673.339 143340.91 1.3114365 299.09924 6133.8138 2495.2325 0 0 39365.409 -84940.639 -319.55737 -317509.27 -354455.46 9979.2089 14700 14700 -8067.0243 143340.91 1.3114365 302.25634 5868.706 2483.3598 0 0 39288.326 -84862.355 -319.55737 -317520.27 -354742.23 10084.543 14800 14800 -7892.4836 143340.91 1.3114365 294.88414 5997.1764 2518.3465 0 0 39765.509 -85370.163 -319.55737 -317519.07 -354608.2 9838.5756 14900 14900 -8255.4949 143340.91 1.3114365 301.67582 6005.9896 2503.9581 0 0 39607.728 -85479.515 -319.55737 -317498.56 -354860.4 10065.174 15000 15000 -8314.6492 143340.91 1.3114365 295.61725 6055.9003 2505.5007 0 0 39568.223 -85349.595 -319.55737 -317497.39 -354717.36 9863.0351 15100 15100 -8691.3618 143340.91 1.3114365 297.45606 6047.0678 2520.3918 0 0 39320.936 -85203.355 -319.55737 -317502.43 -354817.39 9924.3855 15200 15200 -8587.0666 143340.91 1.3114365 295.98022 5962.5133 2469.7723 0 0 39302.278 -85029.211 -319.55737 -317520.67 -354815.32 9875.1452 15300 15300 -8761.0777 143340.91 1.3114365 294.75094 6126.7413 2451.5995 0 0 39446.611 -85208.912 -319.55737 -317503.09 -354687.05 9834.1315 15400 15400 -8007.0751 143340.91 1.3114365 299.36078 5993.4389 2549.5213 0 0 39418.417 -85126.657 -319.55737 -317512.64 -354677.92 9987.935 15500 15500 -8510.4507 143340.91 1.3114365 301.04575 5956.6825 2471.3668 0 0 39356.869 -85014.742 -319.55737 -317496.84 -354726.66 10044.153 15600 15600 -8295.0027 143340.91 1.3114365 298.7504 5949.1943 2493.2751 0 0 39309.016 -84972.853 -319.55737 -317510.48 -354731.85 9967.5703 15700 15700 -8933.4179 143340.91 1.3114365 296.77417 6045.8381 2575.487 0 0 39135.678 -85069.842 -319.55737 -317517.43 -354830.27 9901.6347 15800 15800 -8248.9592 143340.91 1.3114365 297.83992 5935.9103 2486.1426 0 0 39224.708 -85028.194 -319.55737 -317520.03 -354901.47 9937.1927 15900 15900 -8726.9992 143340.91 1.3114365 298.85396 6109.2408 2521.8476 0 0 39737.571 -85611.041 -319.55737 -317507.11 -354749.5 9971.0252 16000 16000 -8123.9065 143340.91 1.3114365 298.17258 6046.2166 2531.4878 0 0 39592.287 -85298.364 -319.55737 -317502.53 -354630.9 9948.2916 16100 16100 -8716.1293 143340.91 1.3114365 299.51256 6085.8786 2480.5446 0 0 39312.136 -85081.041 -319.55737 -317508.36 -354710.84 9992.9992 16200 16200 -7711.2994 143340.91 1.3114365 296.11743 5909.0826 2515.3444 0 0 39414.436 -85040.175 -319.55737 -317515.92 -354717.23 9879.7231 16300 16300 -8107.6086 143340.91 1.3114365 294.53262 6096.1028 2481.9681 0 0 39482.702 -85270.596 -319.55737 -317510.71 -354720.53 9826.8473 16400 16400 -8442.3713 143340.91 1.3114365 297.27068 6107.77 2522.5058 0 0 39627.896 -85508.866 -319.55737 -317520.13 -354770.82 9918.2003 16500 16500 -7997.9773 143340.91 1.3114365 296.92878 5974.6703 2603.5774 0 0 39335.131 -85017.06 -319.55737 -317505.58 -354609.26 9906.79