#------------------------------------------------------------------------------- # 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 subset_Layer1 nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 all adf 100 4 6 6 0 2.7 0 2.7 fix ad1 subset_Layer1 ave/time 1 200000 200000 c_myADF1[*] file tmp1.adf mode vector compute myADF3 all adf 100 3 6 6 0 3.4 0 3.4 fix ad3 subset_Layer1 ave/time 1 200000 200000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 all adf 100 5 6 6 0 2.7 0 2.7 fix ad4 subset_Layer1 ave/time 1 200000 200000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 all adf 100 1 6 6 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 200000 200000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 all adf 100 8 6 6 0 4.8 0 4.8 fix ad6 subset_Layer1 ave/time 1 200000 200000 c_myADF6[*] file tmp6.adf mode vector timestep 1 run 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25972621 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0029091964 estimated relative force accuracy = 8.7609584e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13068 4800 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 = 5 7 13 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) = 15.43 | 16.01 | 16.82 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 367705.73 142807.9 1.3823791 209.10553 264.65659 414.73478 0 0 272847.18 -64784.607 -383.2647 -382439.19 -173697.23 7963.9533 3000100 3000100 348779.85 142807.9 1.3823791 261.52059 3934.0853 2050.1447 0 0 274369.65 -73283.285 -383.2647 -382532.19 -175461.59 9960.2235 3000200 3000200 348243.51 142807.9 1.3823791 267.38995 4181.5643 2536.7073 0 0 274776.52 -74226.477 -383.2647 -382528.27 -175259.95 10183.763 3000300 3000300 347178.81 142807.9 1.3823791 270.08913 4238.1245 2176.96 0 0 274387.75 -73262.543 -383.2647 -382493.09 -174952.8 10286.563 3000400 3000400 347865.75 142807.9 1.3823791 274.37524 4329.0946 2427.6408 0 0 274706.41 -73733.477 -383.2647 -382491.45 -174761.78 10449.803 3000500 3000500 348149.42 142807.9 1.3823791 277.69695 4405.4568 2300.6549 0 0 274862.14 -73719.583 -383.2647 -382483.98 -174635.31 10576.313 3000600 3000600 348101.79 142807.9 1.3823791 279.67813 4483.0245 2328.1475 0 0 275099.83 -74040.462 -383.2647 -382501.4 -174630.87 10651.768 3000700 3000700 347675.5 142807.9 1.3823791 275.94438 4613.44 2322.5043 0 0 274943.56 -74015.891 -383.2647 -382507.42 -174643.81 10509.565 3000800 3000800 347561.68 142807.9 1.3823791 274.9589 4511.9452 2227.1023 0 0 274835.27 -73861.605 -383.2647 -382507.53 -174794.81 10472.032 3000900 3000900 348168.81 142807.9 1.3823791 271.99466 4393.8782 2306.9864 0 0 274754.79 -73683.8 -383.2647 -382508.41 -174736.56 10359.137 3001000 3001000 347205.38 142807.9 1.3823791 274.194 4647.8393 2254.6256 0 0 274757.44 -73869.303 -383.2647 -382498.92 -174708.32 10442.9 3001100 3001100 347565.42 142807.9 1.3823791 275.43359 4728.5713 2314.3128 0 0 274948.45 -74149.185 -383.2647 -382482.75 -174640.6 10490.111 3001200 3001200 348240.05 142807.9 1.3823791 275.11115 4520.074 2336.1434 0 0 274845.15 -73772.852 -383.2647 -382499.35 -174570.84 10477.831 3001300 3001300 347998.5 142807.9 1.3823791 277.54044 4617.6251 2279.8335 0 0 274940.99 -73972.055 -383.2647 -382503.85 -174637.45 10570.352 3001400 3001400 347737.65 142807.9 1.3823791 277.36728 4649.7819 2294.28 0 0 274794.47 -73931.033 -383.2647 -382503.29 -174695.79 10563.758 3001500 3001500 347843.16 142807.9 1.3823791 275.77726 4699.6925 2376.1376 0 0 274979.93 -74334.924 -383.2647 -382500.81 -174779.98 10503.2 3001600 3001600 348175.35 142807.9 1.3823791 271.31512 4727.0074 2337.2291 0 0 275017.68 -74287.298 -383.2647 -382484.7 -174690.08 10333.256 3001700 3001700 347329.5 142807.9 1.3823791 272.47288 4836.6373 2295.2686 0 0 274925.48 -74260.707 -383.2647 -382489.16 -174692.48 10377.35 3001800 3001800 347609.46 142807.9 1.3823791 274.96769 4748.1016 2334.3375 0 0 274776.38 -74000.651 -383.2647 -382498.25 -174640.08 10472.367 3001900 3001900 347672.24 142807.9 1.3823791 277.37715 4701.8061 2261.1008 0 0 274724.22 -73897.439 -383.2647 -382492.94 -174703.25 10564.133 3002000 3002000 347459.96 142807.9 1.3823791 273.47316 4894.8991 2273.4972 0 0 274930.05 -74207.01 -383.2647 -382488.77 -174597.33 10415.447 3002100 3002100 347366.05 142807.9 1.3823791 272.281 4811.903 2299.9493 0 0 274856.3 -74202.96 -383.2647 -382491.97 -174726.77 10370.042 3002200 3002200 347768.58 142807.9 1.3823791 276.55478 4735.1579 2329.2332 0 0 274800.69 -74300.243 -383.2647 -382490.18 -174925.34 10532.813 3002300 3002300 347784.37 142807.9 1.3823791 273.16759 4874.4478 2323.5138 0 0 275169.53 -74630.311 -383.2647 -382494.58 -174757.4 10403.809 3002400 3002400 347610.42 142807.9 1.3823791 275.58502 4905.8716 2294.6145 0 0 274939.32 -74405.65 -383.2647 -382492.29 -174758.14 10495.879 3002500 3002500 347325.93 142807.9 1.3823791 275.60287 4884.0367 2399.1137 0 0 274805.37 -74325.184 -383.2647 -382488.63 -174725.29 10496.559 3002600 3002600 347499.1 142807.9 1.3823791 274.68026 4975.4188 2326.4527 0 0 275124.82 -74639.03 -383.2647 -382493.8 -174706.14 10461.42 3002700 3002700 346836.12 142807.9 1.3823791 271.60624 4935.1187 2257.2597 0 0 274855.36 -74333.776 -383.2647 -382486.62 -174772.65 10344.344 3002800 3002800 347244.44 142807.9 1.3823791 275.20351 4945.1257 2357.199 0 0 274926.57 -74718.82 -383.2647 -382492.73 -174982.65 10481.349 3002900 3002900 347784.89 142807.9 1.3823791 273.82745 4791.2329 2375.6246 0 0 275059.67 -74581.877 -383.2647 -382488.47 -174843.82 10428.94 3003000 3003000 347623 142807.9 1.3823791 271.97499 4927.3278 2407.0177 0 0 274983.88 -74470.234 -383.2647 -382499.06 -174651.07 10358.388 3003100 3003100 348613.56 142807.9 1.3823791 274.1706 4942.7278 2360.2715 0 0 275489.06 -74957.114 -383.2647 -382497.83 -174662.89 10442.009 3003200 3003200 347673.63 142807.9 1.3823791 279.55771 5119.4201 2370.1038 0 0 275367.26 -75225.376 -383.2647 -382488.92 -174857.51 10647.182 3003300 3003300 347507.99 142807.9 1.3823791 274.71075 5068.0129 2377.4069 0 0 275094.07 -74851.313 -383.2647 -382491.74 -174803.56 10462.582 3003400 3003400 347034 142807.9 1.3823791 276.72697 5097.05 2409.1344 0 0 275026.78 -74944.518 -383.2647 -382501.74 -174913.3 10539.371 3003500 3003500 347474.94 142807.9 1.3823791 274.98871 5005.3895 2362.6524 0 0 275110.03 -74899.135 -383.2647 -382483.85 -174904.92 10473.168 3003600 3003600 347775.56 142807.9 1.3823791 272.82709 5004.0999 2354.9347 0 0 275006.69 -74693.298 -383.2647 -382497.54 -174825.11 10390.841 3003700 3003700 347679.63 142807.9 1.3823791 274.45015 4932.9389 2310.9058 0 0 275065.51 -74693.444 -383.2647 -382478.96 -174863.05 10452.656 3003800 3003800 346816.26 142807.9 1.3823791 277.43801 5009.6376 2355.119 0 0 274771.47 -74557.789 -383.2647 -382508.72 -174930.28 10566.451 3003900 3003900 347589.39 142807.9 1.3823791 273.73198 4942.0585 2415.972 0 0 274875.4 -74486.847 -383.2647 -382506.55 -174759.97 10425.304 3004000 3004000 348039.5 142807.9 1.3823791 277.59776 4910.9308 2357.0841 0 0 275063.73 -74673.106 -383.2647 -382509.81 -174851.17 10572.535 3004100 3004100 346986.23 142807.9 1.3823791 274.14769 5050.3152 2325.6947 0 0 274820.32 -74491.019 -383.2647 -382521.67 -174816.37 10441.137 3004200 3004200 347386.88 142807.9 1.3823791 275.75297 4955.0976 2281.1938 0 0 274778.51 -74502.902 -383.2647 -382509.85 -174997.95 10502.275 3004300 3004300 347263.67 142807.9 1.3823791 272.47326 5027.8106 2366.0341 0 0 274882.56 -74689.482 -383.2647 -382497.63 -174910.71 10377.365 3004400 3004400 347218.49 142807.9 1.3823791 275.98775 5060.7954 2336.8625 0 0 274978.41 -74888.378 -383.2647 -382493.86 -175006.17 10511.217 3004500 3004500 346840.49 142807.9 1.3823791 275.58704 5179.8646 2344.8423 0 0 274767.68 -74631.553 -383.2647 -382507.22 -174846.38 10495.955 3004600 3004600 347336.03 142807.9 1.3823791 279.41183 5096.4297 2430.7935 0 0 275050.43 -74927.875 -383.2647 -382503.43 -174853.66 10641.626 3004700 3004700 347407.85 142807.9 1.3823791 274.45363 5097.5439 2328.2221 0 0 274984.57 -74675.968 -383.2647 -382499.94 -174765.57 10452.789 3004800 3004800 347325.41 142807.9 1.3823791 273.35669 5050.6382 2264.0411 0 0 274969.39 -74646.142 -383.2647 -382491.24 -174853.32 10411.011 3004900 3004900 347410.24 142807.9 1.3823791 275.27667 5036.0327 2290.0785 0 0 274996.54 -74796.049 -383.2647 -382486.79 -174960.19 10484.135 3005000 3005000 347432.2 142807.9 1.3823791 272.19079 5138.5763 2395.8988 0 0 275018.68 -74909.836 -383.2647 -382487.11 -174843.79 10366.607 3005100 3005100 347443.54 142807.9 1.3823791 272.47918 5154.5955 2396.5632 0 0 274979.69 -74780.8 -383.2647 -382486.55 -174736.5 10377.59 3005200 3005200 347172.06 142807.9 1.3823791 277.63656 5140.3068 2358.2477 0 0 274808.55 -74619.556 -383.2647 -382495.76 -174808.21 10574.013 3005300 3005300 347072.67 142807.9 1.3823791 275.97258 5148.3771 2371.2979 0 0 274815.37 -74659.154 -383.2647 -382496.39 -174820.5 10510.639 3005400 3005400 348429.52 142807.9 1.3823791 274.74526 4950.8257 2312.0049 0 0 275250.59 -74923.951 -383.2647 -382503.69 -174914.22 10463.896 3005500 3005500 347181.31 142807.9 1.3823791 274.67469 5149.2417 2382.9918 0 0 274952.46 -74964.17 -383.2647 -382485.65 -174965.13 10461.208 3005600 3005600 347868.66 142807.9 1.3823791 277.18241 5007.3514 2366.5875 0 0 275143.72 -75073.461 -383.2647 -382499.22 -175055.01 10556.717 3005700 3005700 347687.58 142807.9 1.3823791 275.95491 5023.9554 2357.6077 0 0 275021.11 -74938.152 -383.2647 -382497.66 -175033.14 10509.966 3005800 3005800 347886.61 142807.9 1.3823791 275.11897 4936.5675 2295.9529 0 0 275152.94 -74980.441 -383.2647 -382504.94 -175099.92 10478.129 3005900 3005900 347324.83 142807.9 1.3823791 271.53319 5039.1689 2418.7412 0 0 275057.2 -75092.84 -383.2647 -382511.5 -175089.22 10341.562 3006000 3006000 347199.01 142807.9 1.3823791 271.44498 5164.2087 2395.021 0 0 275171.95 -75234.68 -383.2647 -382507.36 -175010.86 10338.202 3006100 3006100 347850.64 142807.9 1.3823791 275.11297 5016.2569 2387.4749 0 0 275156.51 -75058.12 -383.2647 -382507.41 -175005.29 10477.9 3006200 3006200 347391.06 142807.9 1.3823791 273.66669 5116.2656 2513.0817 0 0 274973.01 -74984.179 -383.2647 -382504.92 -174886.75 10422.818 3006300 3006300 347497.93 142807.9 1.3823791 277.03539 5076.8877 2270.1918 0 0 274962.65 -74806.241 -383.2647 -382491.64 -174988.14 10551.117 3006400 3006400 347226.82 142807.9 1.3823791 274.74584 5177.096 2381.2768 0 0 275020.3 -75019.744 -383.2647 -382504.37 -174945.44 10463.918 3006500 3006500 347503.73 142807.9 1.3823791 273.87391 5076.9426 2457.023 0 0 275028.15 -75080.319 -383.2647 -382503.69 -175021.9 10430.71 3006600 3006600 347