#------------------------------------------------------------------------------- # 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 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 150000 150000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.2 0 3.2 fix ad2 subset_Layer1 ave/time 1 150000 150000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 150000 150000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.6 0 2.6 fix ad4 subset_Layer1 ave/time 1 150000 150000 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 150000 150000 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 150000 150000 c_myADF6[*] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 150000 150000 c_myADF7[*] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 150000 150000 c_myADF8[*] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 150000 150000 c_myADF9[*] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 150000 150000 c_myADF10[*] file tmp10.adf mode vector timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25549962 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035283362 estimated relative force accuracy = 1.062548e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11132 3600 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 11 neighbor lists, perpetual/occasional/extra = 1 10 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 (8) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (9) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (10) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (11) 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) = 16.97 | 18.24 | 18.93 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 1000000 1000000 19799.051 140505.98 1.42352 216.3289 44.402032 63.926864 0 0 34549.961 -51005.403 -315.99625 -291946.8 -308293.91 6703.7084 1000100 1000100 270.19538 140505.98 1.42352 278.158 3785.9018 1574.3402 0 0 36506.948 -59799.205 -315.99625 -292020.95 -309952.96 8619.6996 1000200 1000200 -1420.711 140505.98 1.42352 284.59471 4055.2152 2227.4713 0 0 36243.01 -60207.393 -315.99625 -291993.45 -309675.15 8819.1635 1000300 1000300 -1854.7683 140505.98 1.42352 292.8449 4166.372 1972.2161 0 0 36148.323 -59782.035 -315.99625 -291974.24 -309469.36 9074.8244 1000400 1000400 -1227.4609 140505.98 1.42352 296.19946 4159.8882 2153.825 0 0 36372.728 -59897.286 -315.99625 -291987.4 -309198.24 9178.7774 1000500 1000500 -1110.1139 140505.98 1.42352 299.13481 4051.2264 1889.7546 0 0 36165.527 -59175.82 -315.99625 -291968.7 -309038.01 9269.7396 1000600 1000600 -867.59955 140505.98 1.42352 302.48425 4173.127 1957.2831 0 0 36358.135 -59549.423 -315.99625 -291986.64 -309047.52 9373.5336 1000700 1000700 -1430.203 140505.98 1.42352 297.0171 4222.1379 1951.2907 0 0 36256.306 -59443.015 -315.99625 -291970.33 -308983.61 9204.1147 1000800 1000800 -954.09073 140505.98 1.42352 297.07923 4206.9538 1984.6866 0 0 36355.401 -59743.222 -315.99625 -291988.35 -309184.53 9206.0401 1000900 1000900 -1713.997 140505.98 1.42352 294.709 4295.3033 2066.355 0 0 36252.973 -59858.653 -315.99625 -291992.69 -309236.71 9132.5903 1001000 1001000 -1451.669 140505.98 1.42352 293.24138 4391.252 1925.7104 0 0 36316.984 -59823.55 -315.99625 -291976.03 -309165.63 9087.1108 1001100 1001100 -656.89414 140505.98 1.42352 299.15171 4207.8771 1988.5395 0 0 36531.048 -59931.19 -315.99625 -291984.95 -309188.67 9270.2633 1001200 1001200 -1820.4257 140505.98 1.42352 298.40172 4355.3838 1936.8014 0 0 36054.405 -59388.188 -315.99625 -291972.72 -309014.32 9247.0221 1001300 1001300 -419.28265 140505.98 1.42352 302.31343 4271.2441 1978.0329 0 0 36550.102 -59897.151 -315.99625 -291978.28 -309076.05 9368.24 1001400 1001400 -1012.4175 140505.98 1.42352 300.93286 4412.7432 2062.4613 0 0 36584.654 -60206.585 -315.99625 -291980.81 -309127.54 9325.4582 1001500 1001500 -1386.6048 140505.98 1.42352 299.94704 4535.0277 1942.0819 0 0 36623.455 -60350.557 -315.99625 -291998.9 -309248.9 9294.9092 1001600 1001600 -1000.2799 140505.98 1.42352 295.69984 4433.841 1932.4264 0 0 36776.193 -60404.043 -315.99625 -291975.84 -309237.42 9163.2948 1001700 1001700 -1122.9627 140505.98 1.42352 295.88979 4435.2228 2028.7258 0 0 36582.944 -60321.565 -315.99625 -291976.56 -309251.23 9169.1813 1001800 1001800 -1014.5816 140505.98 1.42352 297.72588 4572.8132 2036.0216 0 0 36775.116 -60621.382 -315.99625 -291970.37 -309207.8 9226.0789 1001900 1001900 -