#------------------------------------------------------------------------------- # 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 all nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 all adf 200 4 7 7 0 2.6 0 2.6 fix ad1 all ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 all adf 200 6 7 7 0 3.3 0 3.3 fix ad2 all ave/time 1 10000 10000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 all adf 200 3 7 7 0 3.5 0 3.5 fix ad3 all ave/time 1 10000 10000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 all adf 200 5 7 7 0 2.7 0 2.7 fix ad4 all ave/time 1 10000 10000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 all adf 200 1 7 7 0 3.9 0 3.9 fix ad5 all ave/time 1 10000 10000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 all adf 200 9 7 7 0 4.8 0 4.8 fix ad6 all 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) = 0.25885735 grid = 30 36 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0026279522 estimated relative force accuracy = 7.9139999e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9900 3240 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 = 5 7 9 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/tri stencil: half/bin/3d/tri 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) = 15.69 | 16 | 16.1 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 28970.135 97500.24 1.2451768 208.13563 48.547683 58.919736 0 0 21298.647 34558.609 -214.90495 -217227.77 -161263.05 5645.7562 3000100 3000100 -149.53795 97500.24 1.2451768 275.12075 3813.6978 1760.1475 0 0 22834.355 26057.528 -214.90495 -217313.79 -162848.06 7462.7526 3000200 3000200 -1611.6725 97500.24 1.2451768 282.39921 4164.7754 2278.6555 0 0 23059.841 25188.863 -214.90495 -217295.62 -162603.48 7660.1834 3000300 3000300 -1630.8588 97500.24 1.2451768 287.4509 4192.7571 1903.6124 0 0 22926.445 25934.619 -214.90495 -217258.23 -162300.8 7797.2126 3000400 3000400 -1753.7793 97500.24 1.2451768 298.42615 4304.0061 2072.7638 0 0 22939.678 25741.944 -214.90495 -217293.72 -162235.33 8094.9201 3000500 3000500 -872.2561 97500.24 1.2451