#------------------------------------------------------------------------------- # 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_jiemian adf 200 6 7 7 0 3.3 0 3.3 fix ad1 subset_jiemian ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_jiemian adf 200 6 1 1 0 4.4 0 4.4 fix ad2 subset_jiemian ave/time 1 10000 10000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_jiemian adf 200 3 7 7 0 3.8 0 3.8 fix ad3 subset_jiemian ave/time 1 10000 10000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_jiemian adf 200 3 1 1 0 4.1 0 4.1 fix ad4 subset_jiemian ave/time 1 10000 10000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_jiemian adf 200 1 7 7 0 4.1 0 4.1 fix ad5 subset_jiemian ave/time 1 10000 10000 c_myADF5[*] file tmp5.adf mode vector timestep 1 run 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25537807 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0034433421 estimated relative force accuracy = 1.0369522e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7260 1800 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 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) = 13.47 | 14.2 | 14.89 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 10000 10000 19386.335 141184.09 1.4079299 218.52769 48.196594 76.721877 0 0 32049.708 -35714.656 -312.04795 -284059.95 -287599.98 6828.5166 10100 10100 2.7417744 141184.09 1.4079299 276.35251 3613.2828 1646.6067 0 0 33738.879 -43969.667 -312.04795 -284149.76 -289120.66 8635.4166 10200 10200 -1147.3489 141184.09 1.4079299 286.09033 3945.3535 2205.4656 0 0 33887.734 -44836.511 -312.04795 -284133.98 -288931.94 8939.7024 10300 10300 -839.09373 141184.09 1.4079299 290.97079 3955.84 1853.742 0 0 34149.486 -44470.382 -312.04795 -284107.2 -288618.52 9092.2062 10400 10400 -984.12105 141184.09 1.4079299 296.07346 4050.4579 2100.2309 0 0 34019.371 -44448.988 -312.04795 -284105.41 -288384.34 9251.6538 10500 10500 -476.15892 141184.09 1.4079299 300.18911 4057.0647 1936.7211 0 0 34078.65 -44195.021 -312.04795 -284102.42 -288225 9380.258