#------------------------------------------------------------------------------- # 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 = 18700 7776 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) = 17.12 | 17.69 | 18.2 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 17074.101 143340.91 1.3114365 210.65931 40.902531 68.211228 0 0 36712.73 -72555.897 -319.55737 -317429.78 -353163.83 7028.4807 3000100 3000100 -7081.7361 143340.91 1.3114365 281.05688 4889.9447 2250.7741 0 0 38840.171 -83742.116 -319.55737 -317526.6 -355287.83 9377.2398 3000200 3000200 -9142.9685 143340.91 1.3114365 287.26601 5376.4556 2727.4989 0 0 38816.295 -84422.385 -319.55737 -317516.84 -355018.97 9584.4025 3000300 3000300 -8413.5588 143340.91 1.3114365 290.16195 5005.9593 2158.8184 0 0 38703.367 -83044.845 -319.55737 -317485.27 -354661.97 9681.0234 3000400 3000400 -8537.7953 143340.91 1.3114365 297.92666 5366.0633 2608.2513 0 0 38773.781 -83770.859 -319.55737 -317512.3 -354535.06 9940.0868 3000500 3000500 -8200.3081 143340.91 1.3114365 300.30007 5278.2645 2423.2347 0 0 38833.076 -83410.106 -319.55737 -317521.83 -354397.36 10019.27