#------------------------------------------------------------------------------- # 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 2.7 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 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 timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25956456 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0028924598 estimated relative force accuracy = 8.7105569e-06 using double precision KISS FFT 3d grid and FFT values/proc = 21978 9600 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 13 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) = 19 | 22.28 | 31.56 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 4000000 4000000 365778.33 143799.62 1.371895 210.66409 290.74343 379.7459 0 0 271398.51 -52169.389 -383.45046 -379001.14 -159101.53 8125.6685 4000100 4000100 334020.77 143799.62 1.371895 281.55039 7333.368 2771.1598 0 0 274040.69 -66674.251 -383.45046 -379115.03 -161644.07 10859.872 4000200 4000200 333948.39 143799.62 1.371895 290.27663 7508.2729 3195.6963 0 0 274380.99 -67510.086 -383.45046 -379086.43 -161511.55 11196.458 4000300 4000300 334750.05 143799.62 1.371895 292.22021 7459.1151 2842.0199 0 0 274548.52 -66960.075 -383.45046 -379043.23 -161153.65 11271.425 4000400 4000400 334499.6 143799.62 1.371895 298.83931 7703.4035 2990.4316 0 0 274724.59 -67443.077 -383.45046 -379065.35 -161090 11526.735 4000500 4000500 334453.68 143799.62 1.371895 301.38143 7731.6875 2886.6104 0 0 274772.39 -67360.288 -383.45046 -379078.75 -161048.35 11624.789 4000600 4000600 335585.62 143799.62 1.371895 301.57456 7533.9532 2906.0915 0 0 274942.27 -67411.303 -383.45046 -379072.99 -161101.97 11632.238 4000700 4000700 335301.93 143799.62 1.371895 298.47379 7516.8469 2977.0142 0 0 274842.97 -67422.232 -383.45046 -379071.44 -161156.84 11512.636 4000800 4000800 333796.3 143799.62 1.371895 297.04099 7741.625 2823.4779 0 0 274788.96 -67514.298 -383.45046 -379075.14 -161235.38 11457.371 4000900 4000900 335084.37 143799.62 1.371895 297.97868 7717.8945 2935.6776 0 0 274989.89 -67879.229 -383.45046 -379077.85 -161313.62 11493.539 4001000 4001000 335003 143799.62 1.371895 301.38059 7748.754 2833.3456 0 0 275110.11 -67964.837 -383.45046 -379071.77 -161344.4 11624.756 4001100 4001100 334999.73 143799.62 1.371895 300.55117 7759.2422 3063.4359 0 0 274970.68 -67914.692 -383.45046 -379063.87 -161185.2 11592.764 4001200 4001200 335269.61 143799.62 1.371895 300.46872 7758.3249 2905.7424 0 0 275179.58 -68011.333 -383.45046 -379071.79 -161239.47 11589.584 4001300 4001300 335649.83 143799.62 1.371895 297.48866 7675.1536 2936.9867 0 0 275315.02 -68143.303 -383.45046 -379069.57 -161285.72 11474.638 4001400 4001400 334436.7 143799.62 1.371895 297.19415 7962.137 2932.7924 0 0 275164.83 -68355.871 -383.45046 -379084.18 -161380.3 11463.278 ERROR on proc 0: Angle atoms 4203 4201 4202 missing on proc 0 at step 4001416 (../ntopo_angle_all.cpp:64) Last command: run 150000