#------------------------------------------------------------------------------- # 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 = 21978 9600 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) = 17.98 | 21.45 | 30.69 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 367680.47 142807.9 1.3823791 213.30596 258.55894 363.60291 0 0 272761.51 -64800.226 -383.2647 -382430.62 -173847.18 8123.9302 3000100 3000100 349455.05 142807.9 1.3823791 261.49424 3939.6346 1931.5324 0 0 274820.18 -73612.439 -383.2647 -382521.19 -175442.28 9959.2199 3000200 3000200 347399.04 142807.9 1.3823791 266.73281 4207.52 2479.5785 0 0 274565.08 -73936.043 -383.2647 -382494.24 -175178.1 10158.735 3000300 3000300 347813.96 142807.9 1.3823791 271.04051 4306.8799 2197.7611 0 0 274808.94 -73716.044 -383.2647 -382485.19 -174887.65 10322.797 3000400 3000400 347475.97 142807.9 1.3823791 275.34513 4406.7225 2340.4817 0 0 274738.56 -73637.686 -383.2647 -382506.45 -174658.38 10486.742 3000500 3000500 348201.48 142807.9 1.3823791 280.87443 4349.6913 2245.6274 0 0 274844.02 -73512.589 -383.2647 -382490.36 -174563.61 10697.33 3000600 3000600 347764.77 142807.9 1.3823791 279.58565 4466.73 2285.7287 0 0 274636.53 -73317.049 -383.2647 -382492.52 -174420.58 10648.246 3000700 3000700 347596.6 142807.9 1.3823791 276.81592 4491.7824 2255.2477 0 0 274743.67 -73396.114 -383.2647 -382482.29 -174387.7 10542.758 3000800 3000800 348011.37 142807.9 1.3823791 278.92296 4311.8276 2169.5775 0 0 274656.02 -73266.49 -383.2647 -382493.54 -174622.6 10623.007 3000900 3000900 347804.29 142807.9 1.3823791 275.09072 4512.8845 2265.1275 0 0 274860.4 -73745.393 -383.2647 -382495.29 -174602.27 10477.053 3001000 3001000 348111.2 142807.9 1.3823791 276.32128 4489.7397 2252.4128 0 0 274755.69 -73645.463 -383.2647 -382486.01 -174633.63 10523.92 3001100 3001100 347665.45 142807.9 1.3823791 278.65366 4564.2068 2293.9849 0 0 274955.79 -73931.297 -383.2647 -382497.75 -174615.06 10612.751 3001200 3001200 346970.17 142807.9 1.3823791 279.10357 4683.5103 2277.5379 0 0 274698.67 -73722.445 -383.2647 -382473.15 -174535.88 10629.886 3001300 3001300 348179.17 142807.9 1.3823791 280.67055 4571.7717 2229.7695 0 0 274950.38 -73814.715 -383.2647 -382479.41 -174542.21 10689.565 3001400 3001400 347897.53 142807.9 1.3823791 280.9298 4537.3454 2250.7954 0 0 274743.1 -73639.886 -383.2647 -382488.18 -174596.83 10699.439 3001500 3001500 347753.14 142807.9 1.3823791 275.82899 4613.6838 2259.6885 0 0 274587.04 -73502.103 -383.2647 -382478.99 -174520.68 10505.17 3001600 3001600 348078 142807.9 1.3823791 276.22463 4625.7145 2225.4798 0 0 274869.34 -73851.316 -383.2647 -382493.06 -174623.84 10520.239 3001700 3001700 347726.98 142807.9 1.3823791 276.60546 4673.3568 2236.536 0 0 274907.7 -73940.012 -383.2647 -382493.7 -174616.12 10534.743 3001800 3001800 348317.51 142807.9 1.3823791 277.38215 4598.7844 2227.1207 0 0 275018.46 -73914.538 -383.2647 -382486.55 -174556.72 10564.324 3001900 3001900 348207.7 142807.9 1.3823791 279.09737 4664.9856 2262.0511 0 0 274938.07 -73926.602 -383.2647 -382485.03 -174546.53 10629.649 3002000 3002000 347510.84 142807.9 1.3823791 278.10804 4724.4472 2310.3421 0 0 274846.5 -73840.396 -383.2647 -382491.06 -174450.17 10591.97 3002100 3002100 348166.17 142807.9 1.3823791 280.06116 4593.4387 2389.2577 0 0 274737.23 -73864.538 -383.2647 -382488.93 -174633.55 10666.356 3002200 3002200 347508.62 142807.9 1.3823791 277.9762 4759.3824 2257.9825 0 0 274894.8 -74117.694 -383.2647 -382493.5 -174699.03 10586.949 3002300 3002300 348023.92 142807.9 1.3823791 277.4361 4751.1417 2274.9178 0 0 274994.43 -74241.281 -383.2647 -382488.26 -174709.05 10566.379 3002400 3002400 348414.71 142807.9 1.3823791 275.85535 4721.2495 2260.2189 0 0 275045.44 -74123.598 -383.2647 -382499.19 -174595.88 10506.175 3002500 3002500 346900.23 142807.9 1.3823791 279.93814 4920.1144 2304.9225 0 0 274902.99 -74256.155 -383.2647 -382484.17 -174612.29 10661.671 3002600 3002600 347503.23