#------------------------------------------------------------------------------- # 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 7 7 0 2.8 0 2.8 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.3 0 3.3 fix ad2 subset_Layer1 ave/time 1 10000 10000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 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 7 7 0 3.0 0 3.0 fix ad4 subset_Layer1 ave/time 1 10000 10000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 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 9 7 7 0 4.7 0 4.7 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) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 7744 2700 generated 0 of 36 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 = 6 6 16 7 neighbor lists, perpetual/occasional/extra = 1 6 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 (7) 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) = 14.07 | 14.88 | 15.49 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 18395.721 143908.11 1.3942094 216.26542 41.201175 71.924942 0 0 29181.472 -19673.385 -320.88394 -277698.7 -268077.49 6526.3976 3000100 3000100 -1190.2071 143908.11 1.3942094 276.68439 3806.5282 1680.461 0 0 30616.016 -27974.321 -320.88394 -277763.23 -269634.54 8349.7043 3000200 3000200 -2174.3481 143908.11 1.3942094 287.03077 4077.7048 2134.7553 0 0 30968.312 -28882.416 -320.88394 -277767.86 -269469.5 8661.9344 3000300 3000300 -1349.9156 143908.11 1.3942094 291.93402 3933.0934 1959.219 0 0 30929.598 -28251.06 -320.88394 -277733.41 -269162.56 8809.9034 3000400 3000400 -1238.2058 143908.11 1.3942094 295.8774 4011.1627 2094.1966 0 0 31002.486 -28258.173 -320.88394 -277751.88 -268902.21 8928.9057 3000500 3000500 -1960.7125 143908.11 1.3942094 300.46131 4322.0488 1963.4182 0 0 31129.936 -28484.429 -320.88394 -277741.54 -268810.56 9067.2375 3000600 3000600 -1269.8475 143908.11 1.3942094 296.97436 3997.8526 1963.581 0 0 30977.337 -27879.102 -320.88394 -277727.55 -268667.88 8962.0094 3000700 3000700 -1166.2435 143908.11 1.3942094 300.46577 4181.8174 1990.2737 0 0 31189.732 -28441.345 -320.88394 -277737.68 -268817.2 9067.3721 3000800 3000800 -1050.0391 143908.11 1.3942094 297.42032 4130.9937 1986.0301 0 0 31273.527 -28521.665 -320.88394 -277728.78 -268859.9 8975.4674 3000900 3000900 -1322.7907 143908.11 1.3942094 296.90315 4297.8834 1936.985 0 0 31436.306 -28903.06 -320.88394 -277748.51 -268980.39 8959.8605 3001000 3001000 -1319.2906 143908.11 1.3942094 297.08239 4197.4082 1952.6685 0 0 31268.69 -28654.083 -320.88394 -277752.39 -268987.71 8965.2694 3001100 3001100 -1414.1615 143908.11 1.3942094 299.23761 4361.0701 2045.9261 0 0 31336.089 -28905.69 -320.88394 -277758.67 -268921.28 9030.3092 3001200 3001200 -1041.9582 143908.11 1.3942094 294.90167 4358.9912 2050.8853 0 0 31369.088 -28692.574 -320.88394 -277752.42 -268666.02 8899.4603 3001300 3001300 -956.19106 143908.11 1.3942094 301.81387 4447.5726 2006.2054 0 0 31603.457 -29138.725 -320.88394 -277754.11 -268835.6 9108.0547 3001400 3001400 -1244.6635 143908.11 1.3942094 297.6231 4344.7753 1997.6532 0 0 31262.16 -28720.34 -320.88394 -277740.41 -268856.16 8981.5868 3001500 3001500 -1516.4365 143908.11 1.3942094 300.17194 4422.5235 2012.5722 0 0 31423.753 -29128.186 -320.88394 -277755.81 -269025.14 9058.505 3001600 3001600 -1816.4647 143908.11 1.3942094 299.39564 4468.6872 2021.1088 0 0 31362.27 -29191.952 -320.88394 -277740.37 -269080.26 9035.0782 3001700 3001700 -2052.941 143908.11 1.3942094 291.6955 4635.8184 2130.0431 0 0 31516.416 -29471.345 -320.88394 -277746.75 -268935.82 8802.7055 3001800 3001800 -1956.1467 143908.11 1.3942094 295.24195 4615.9797 1992.9834 0 0 31386.74 -29220.802 -320.88394 -277740.02 -268965.12 8909.729 3001900 3001900 -473.62637 143908.11 1.3942094 298.87656 4310.0066 2038.1498 0 0 31286.478 -28818.304 -320.88394 -277752.79 -268936.46 9019.4134 3002000 3002000 -1797.2731 143908.11 1.3942094 300.76915 4622.0353 1968.2879 0 0 31543.829 -29393.104 -320.88394 -277741.7 -269000.65 9076.5274 3002100 3002100 -1481.5476 143908.11 1.3942094 298.63199 4538.4282 2106.2562 0 0 31440.387 -29373.998 -320.88394 -277731.07 -269019.99 9012.033 3002200 3002200 -1015.1675 143908.11 1.3942094 296.84722 4463.3339 2119.8493 0 0 31406.26 -29278.805 -320.88394 -277745.87 -269035.23 8958.1726 3002300 3002300 -823.8565 143908.11 1.3942094 295.32886 4562.178 2062.0595 0 0 31591.004 -29614.09 -320.88394 -277741.28 -269140.13 8912.352 3002400 3002400 -1714.6307 143908.11 1.3942094 296.83765 4673.828 2012.3576 0 0 31485.00