1092 lines
92 KiB
Groff
1092 lines
92 KiB
Groff
LAMMPS (27 Oct 2021)
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units lj
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dimension 3
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boundary m m m
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atom_style sphere/bpm
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special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0
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newton on off
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comm_modify vel yes cutoff 3.3
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region box block -15 15 -15 15 0 60.0
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create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50
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Created orthogonal box = (-15.000000 -15.000000 0.0000000) to (15.000000 15.000000 60.000000)
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1 by 1 by 1 MPI processor grid
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molecule my_mol "rect.mol"
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Read molecule template my_mol:
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1 molecules
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0 fragments
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63 atoms with max type 1
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297 bonds with max type 1
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0 angles with max type 0
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0 dihedrals with max type 0
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0 impropers with max type 0
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region wall_cyl cylinder z 0.0 0.0 10.0 EDGE EDGE side in
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region dropzone cylinder z 0.0 0.0 10.0 40.0 50.0 side in
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pair_style gran/hertz/history 1.0 NULL 0.5 NULL 0.1 1
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bond_style bpm/rotational
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pair_coeff 1 1
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bond_coeff 1 1.0 0.2 0.01 0.01 2.0 0.4 0.02 0.02 0.2 0.04 0.002 0.002
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compute nbond all nbond/atom
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compute tbond all reduce sum c_nbond
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compute_modify thermo_temp dynamic/dof yes
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fix 1 all wall/gran hertz/history 1.0 NULL 0.5 NULL 0.1 1 zplane 0.0 NULL
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fix 2 all wall/gran/region hertz/history 1.0 NULL 0.5 NULL 0.1 1 region wall_cyl
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fix 3 all gravity 1e-4 vector 0 0 -1
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fix 4 all deposit 40 0 1500 712511343 mol my_mol region dropzone near 2.0 vz -0.05 -0.05
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fix 5 all nve/sphere/bpm
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timestep 0.05
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thermo_style custom step ke pe pxx pyy pzz c_tbond
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thermo 100
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#dump 1 all custom 500 atomDump id radius x y z c_nbond mol
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run 100000
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WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.3
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ghost atom cutoff = 3.3
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binsize = 0.65, bins = 47 47 93
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair gran/hertz/history, perpetual
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attributes: half, newton on, size, history
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pair build: half/size/bin/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 7.455 | 7.455 | 7.455 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz c_tbond
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0 -0 0 0 0 0 0
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100 0.0018350009 0 2.0294872e-07 1.2112294e-06 2.871091e-06 9.4285714
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200 0.0026448827 0 7.6279587e-07 2.0778573e-06 3.3379229e-06 9.4285714
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300 0.0037670874 0 3.9556015e-07 5.4333498e-06 2.9911029e-06 9.4285714
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400 0.0060865434 0 1.6646599e-06 8.4961343e-06 4.0676208e-06 9.4285714
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500 0.0074581799 0 1.6593722e-06 1.1564338e-05 4.2088772e-06 9.4285714
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600 0.0078577632 0 1.1090617e-06 1.3870259e-05 3.3849787e-06 9.4285714
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700 0.0075356935 0 1.1860992e-06 1.2423274e-05 3.9852176e-06 9.4285714
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800 0.0073700733 0 1.2020231e-06 1.2772167e-05 3.2382575e-06 9.4285714
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900 0.0075286722 0 1.1889762e-06 1.3249052e-05 3.1364682e-06 9.4285714
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1000 0.0075662049 0 9.7821223e-07 1.3244288e-05 3.4489011e-06 9.4285714
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1100 0.0075478247 0 2.1523741e-06 1.2154775e-05 3.3141837e-06 9.4285714
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1200 0.0075157382 0 1.8293606e-06 1.2430238e-05 3.2847737e-06 9.4285714
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1300 0.0075727908 0 1.8169654e-06 1.24965e-05 3.3704876e-06 9.4285714
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1400 0.0076061393 0 3.235313e-06 1.0568101e-05 3.9516909e-06 9.4285714
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1500 0.0075843344 0 2.8081603e-06 1.1079699e-05 3.8236112e-06 9.4285714
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1600 0.0059669597 0 4.3734615e-06 1.6939808e-05 6.562706e-06 9.4285714
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1700 0.0080609915 0 5.879456e-06 2.4453021e-05 7.3267921e-06 9.4285714
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1800 0.008774447 0 5.9362465e-06 2.7360342e-05 7.6740751e-06 9.4285714
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1900 0.0087088165 0 6.1871839e-06 2.651416e-05 7.9542363e-06 9.4285714
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2000 0.0087013604 0 6.265003e-06 2.6273818e-05 8.0842249e-06 9.4285714
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2100 0.0084280051 0 6.9477803e-06 2.5301892e-05 9.0531791e-06 9.4285714
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2200 0.0083665332 0 8.2583657e-06 2.3408918e-05 8.5164662e-06 9.4285714
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2300 0.0083481041 0 8.3655638e-06 2.2441951e-05 8.1588379e-06 9.4285714
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2400 0.0082989206 0 7.8320098e-06 2.214764e-05 8.7594404e-06 9.4285714
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2500 0.0083831827 0 7.2186023e-06 2.2823611e-05 9.08778e-06 9.4285714
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2600 0.0084024229 0 7.0626722e-06 2.2893292e-05 9.2638369e-06 9.4285714
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2700 0.0083044462 0 7.4847584e-06 2.3286575e-05 1.0147536e-05 9.4285714
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2800 0.0073772276 0 1.0024518e-05 1.6545269e-05 1.0697191e-05 9.4285714
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2900 0.0072858299 0 8.9107749e-06 1.4628491e-05 1.0788204e-05 9.4285714
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3000 0.0073545918 0 8.7084385e-06 1.4498263e-05 1.1127326e-05 9.4285714
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3100 0.0050344502 0 7.4556928e-06 1.3880959e-05 1.3917065e-05 9.4285714
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3200 0.0046675954 0 5.8496582e-06 1.1874352e-05 1.4957017e-05 9.4285714
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3300 0.0047886619 0 5.7824084e-06 1.161982e-05 1.6128046e-05 9.4285714
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3400 0.00489288 0 6.1521355e-06 1.2558603e-05 1.5545005e-05 9.4285714
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3500 0.0048680793 0 6.1955156e-06 1.3253713e-05 1.5278308e-05 9.4285714
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3600 0.0047352707 0 7.3854257e-06 1.4018671e-05 1.5533577e-05 9.4285714
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3700 0.0045830654 0 7.1583188e-06 1.3009973e-05 1.5272757e-05 9.4285714
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3800 0.0045912189 0 6.5859855e-06 1.1783995e-05 1.4978946e-05 9.4285714
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3900 0.0048199975 0 6.5690779e-06 1.2452714e-05 1.5303577e-05 9.4285714
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4000 0.0049854953 0 6.6919549e-06 1.2702667e-05 1.5574985e-05 9.4285714
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4100 0.0047079715 0 6.2456272e-06 1.1323218e-05 1.5395214e-05 9.4285714
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4200 0.0035982053 0 3.5916235e-06 6.8770095e-06 1.4730341e-05 9.4285714
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4300 0.0033625459 0 1.7656845e-06 4.2750955e-06 1.7523659e-05 9.4285714
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4400 0.0034461056 0 2.2099337e-06 4.5177405e-06 1.7408442e-05 9.4285714
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4500 0.0035090592 0 2.7074645e-06 4.4855286e-06 1.7382374e-05 9.4285714
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4600 0.0030519096 0 3.1016681e-06 4.7949192e-06 2.0596545e-05 9.4285714
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4700 0.0031819672 0 3.7145451e-06 6.3384226e-06 1.9656789e-05 9.4285714
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4800 0.0032095496 0 5.096181e-06 7.0013771e-06 1.7867337e-05 9.4285714
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4900 0.0030538715 0 4.7384172e-06 5.7611937e-06 1.800963e-05 9.4285714
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5000 0.0030324633 0 5.007129e-06 5.6513445e-06 1.7651679e-05 9.4285714
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5100 0.003120367 0 5.7795755e-06 6.4553695e-06 1.6895586e-05 9.4285714
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5200 0.0031069446 0 5.7231207e-06 6.3517612e-06 1.6929949e-05 9.4285714
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5300 0.0030959699 0 5.7289124e-06 5.7901275e-06 1.7380847e-05 9.4285714
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5400 0.0032639481 0 6.122899e-06 6.5875034e-06 1.7759717e-05 9.4285714
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5500 0.0033064076 0 5.6716333e-06 5.9987588e-06 1.9195033e-05 9.4285714
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5600 0.0032361922 0 4.991911e-06 4.8111961e-06 2.0405732e-05 9.4285714
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5700 0.0033168593 0 5.3999623e-06 4.9594866e-06 2.0602844e-05 9.4285714
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5800 0.0033344871 0 4.4373847e-06 4.0635748e-06 2.2625841e-05 9.4285714
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5900 0.0033044802 0 3.4888766e-06 3.9362313e-06 2.4472573e-05 9.4285714
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6000 0.0027700932 0 3.6039441e-06 3.8782353e-06 2.4639519e-05 9.4285714
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6100 0.0026401032 0 3.832274e-06 5.4942423e-06 2.631778e-05 9.4285714
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6200 0.0026500233 0 2.373142e-06 5.7019869e-06 2.355138e-05 9.4285714
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6300 0.0025231856 0 1.6690228e-06 4.9886027e-06 2.2789881e-05 9.4285714
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6400 0.003410422 0 5.2238416e-06 1.1212411e-05 2.3401372e-05 9.4285714
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6500 0.0039402586 0 6.2826511e-06 1.511721e-05 2.4633176e-05 9.4285714
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6600 0.0039235109 0 4.4912299e-06 1.7815303e-05 2.3499406e-05 9.4285714
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6700 0.003825182 0 5.4728549e-06 1.7800141e-05 2.3900789e-05 9.4285714
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6800 0.0038319191 0 6.409485e-06 1.5032008e-05 2.7723011e-05 9.4285714
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6900 0.0036896196 0 5.6371248e-06 1.6368975e-05 2.9097845e-05 9.4285714
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7000 0.0031500683 0 6.5008792e-06 1.1791622e-05 3.1433351e-05 9.4285714
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7100 0.0031128224 0 7.1533095e-06 1.1150888e-05 3.3237324e-05 9.4285714
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7200 0.0035389111 0 6.3706153e-06 1.3264086e-05 3.3037967e-05 9.4285714
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7300 0.0037309937 0 4.1353505e-06 1.4005376e-05 3.1405251e-05 9.4285714
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7400 0.0036308845 0 3.0015673e-06 1.2772593e-05 2.864914e-05 9.4285714
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7500 0.0037287271 0 2.6734458e-06 1.2667855e-05 2.8558075e-05 9.4285714
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7600 0.0035038312 0 2.9420411e-06 1.2900066e-05 3.3224718e-05 9.4285714
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7700 0.0034977225 0 4.2246416e-06 1.1694196e-05 3.3064037e-05 9.4285714
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7800 0.0036630829 0 6.8573002e-06 1.1442507e-05 3.2998787e-05 9.4285714
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7900 0.0040321834 0 1.1044243e-05 1.1684923e-05 3.3737415e-05 9.4285714
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8000 0.0044542478 0 1.6177547e-05 1.1128289e-05 3.5092515e-05 9.4285714
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8100 0.0049699876 0 2.3026042e-05 9.856308e-06 3.6725484e-05 9.4285714
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8200 0.0051388155 0 2.7255576e-05 8.158855e-06 3.655618e-05 9.4285714
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8300 0.0050888399 0 2.7979276e-05 6.9929851e-06 3.6388665e-05 9.4285714
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8400 0.0052714914 0 2.9442974e-05 5.8756719e-06 3.8709494e-05 9.4285714
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8500 0.0053478294 0 3.0604207e-05 5.4317719e-06 3.8975969e-05 9.4285714
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8600 0.0052053706 0 3.0237725e-05 5.8408789e-06 3.7844368e-05 9.4285714
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8700 0.0052929082 0 3.0029596e-05 6.9024161e-06 3.875354e-05 9.4285714
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8800 0.0054247989 0 3.1357272e-05 6.935255e-06 4.0028596e-05 9.4285714
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8900 0.005369785 0 3.0922676e-05 6.3120795e-06 3.9719251e-05 9.4285714
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9000 0.0053432698 0 2.9675587e-05 6.386874e-06 3.8990769e-05 9.4285714
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9100 0.0048441075 0 2.9859464e-05 6.7377794e-06 4.2531558e-05 9.4285714
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9200 0.0049104595 0 3.0121025e-05 6.618976e-06 4.3471176e-05 9.4285714
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9300 0.0048682236 0 2.9768524e-05 7.7725842e-06 4.392645e-05 9.4285714
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9400 0.004676996 0 2.7538288e-05 9.4543991e-06 4.5639123e-05 9.4285714
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9500 0.0046378017 0 2.4529208e-05 9.1396795e-06 4.767164e-05 9.4285714
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9600 0.0045792212 0 1.9910681e-05 8.5919271e-06 4.8540466e-05 9.4285714
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9700 0.0045026597 0 1.7477389e-05 8.7877512e-06 4.9271659e-05 9.4285714
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9800 0.0046593892 0 1.9271529e-05 9.5223406e-06 4.9282528e-05 9.4285714
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9900 0.0048613886 0 1.841469e-05 9.7249931e-06 5.298331e-05 9.4285714
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10000 0.0048016614 0 1.6287149e-05 8.8584232e-06 5.4417573e-05 9.4285714
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10100 0.004629566 0 1.5608718e-05 8.2422763e-06 5.1762362e-05 9.4285714
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10200 0.0046167654 0 1.4254364e-05 9.549134e-06 5.1613642e-05 9.4285714
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10300 0.0045424437 0 1.0038866e-05 1.1292797e-05 5.2877582e-05 9.4285714
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10400 0.0042848338 0 5.957236e-06 1.2157429e-05 5.1882798e-05 9.4285714
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10500 0.0043376608 0 6.6010743e-06 1.327538e-05 5.1524134e-05 9.4285714
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10600 0.0045751733 0 9.7449183e-06 2.1947108e-05 5.4593835e-05 9.4285714
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10700 0.0054702498 0 1.2123131e-05 3.5114277e-05 5.5400434e-05 9.4285714
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10800 0.0058054633 0 9.8645409e-06 4.3018204e-05 5.5982935e-05 9.4285714
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10900 0.0057301758 0 8.700948e-06 4.2514633e-05 5.5991782e-05 9.4285714
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11000 0.0057973554 0 1.0495609e-05 4.0846878e-05 5.6902294e-05 9.4285714
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11100 0.005780069 0 9.1573225e-06 4.0482604e-05 5.8275422e-05 9.4285714
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11200 0.0056209261 0 7.7034555e-06 3.8854101e-05 5.8383813e-05 9.4285714
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11300 0.0056211041 0 8.5828353e-06 3.760067e-05 5.8758305e-05 9.4285714
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11400 0.0056927081 0 9.6598158e-06 3.6563652e-05 6.0056441e-05 9.4285714
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11500 0.0053957879 0 1.0685774e-05 3.5859051e-05 5.5347366e-05 9.4285714
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11600 0.0053147234 0 1.0730575e-05 3.8103571e-05 5.2133105e-05 9.4285714
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11700 0.0053448737 0 1.1693484e-05 3.7473956e-05 5.257783e-05 9.4285714
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11800 0.0053498893 0 1.2384545e-05 3.381605e-05 5.6148408e-05 9.4285714
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11900 0.005304828 0 1.0084261e-05 3.681835e-05 5.5353768e-05 9.4285714
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12000 0.0052215204 0 1.0470404e-05 3.4333184e-05 5.672629e-05 9.4285714
|
|
12100 0.0049126885 0 1.0941321e-05 3.5518615e-05 5.997024e-05 9.4285714
|
|
12200 0.0049781345 0 9.147148e-06 3.630276e-05 6.1403027e-05 9.4285714
|
|
12300 0.0049275083 0 9.1254734e-06 3.840315e-05 5.8646864e-05 9.4285714
|
|
12400 0.0048758384 0 1.01181e-05 3.7803992e-05 5.6731505e-05 9.4285714
|
|
12500 0.0047755125 0 9.9005549e-06 3.6670805e-05 5.3952282e-05 9.4285714
|
|
12600 0.004577203 0 8.7572723e-06 3.311807e-05 5.4269014e-05 9.4285714
|
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12700 0.0044346961 0 8.6941249e-06 2.3729287e-05 6.0741316e-05 9.4285714
|
|
12800 0.0044227077 0 9.8185292e-06 1.729171e-05 6.5805762e-05 9.4285714
|
|
12900 0.0043367392 0 9.6654371e-06 1.8616267e-05 6.2809705e-05 9.4285714
|
|
13000 0.0041738636 0 8.3919664e-06 2.1618677e-05 5.7662042e-05 9.4285714
|
|
13100 0.0042795324 0 9.2394692e-06 2.6224333e-05 5.4431555e-05 9.4285714
|
|
13200 0.0044161381 0 9.7879739e-06 3.0048532e-05 5.2930014e-05 9.4285714
|
|
13300 0.0044174234 0 9.1633936e-06 3.1842125e-05 5.1781495e-05 9.4285714
|
|
13400 0.0043768306 0 9.1573101e-06 2.981597e-05 5.2952519e-05 9.4285714
|
|
13500 0.0044286904 0 9.918627e-06 2.7567265e-05 5.5537207e-05 9.4285714
|
|
13600 0.0039796345 0 1.0820871e-05 2.0870525e-05 6.1782819e-05 9.4285714
|
|
13700 0.003564057 0 1.1896922e-05 1.7813715e-05 5.7017165e-05 9.4285714
|
|
13800 0.0038316601 0 1.5383128e-05 2.1627099e-05 5.5289648e-05 9.4285714
|
|
13900 0.0042111447 0 1.8105571e-05 2.3643088e-05 5.7085419e-05 9.4285714
|
|
14000 0.0047964469 0 2.286261e-05 3.019208e-05 5.892366e-05 9.4285714
|
|
14100 0.0047837803 0 2.3179811e-05 3.1413746e-05 5.7063453e-05 9.4285714
|
|
14200 0.0046565568 0 2.3228686e-05 2.8973989e-05 5.6469563e-05 9.4285714
|
|
14300 0.004794553 0 2.287645e-05 3.0662974e-05 5.8354413e-05 9.4285714
|
|
14400 0.0047997654 0 2.1176059e-05 3.1932208e-05 5.8908158e-05 9.4285714
|
|
14500 0.0046011182 0 1.9043677e-05 3.0288317e-05 5.8045274e-05 9.4285714
|
|
14600 0.0045145422 0 1.9050731e-05 2.8938872e-05 5.7647482e-05 9.4285714
|
|
14700 0.0045399428 0 2.1209987e-05 3.0700121e-05 6.0950549e-05 9.4285714
|
|
14800 0.0042672079 0 1.9868523e-05 3.4771923e-05 5.9179242e-05 9.4285714
|
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14900 0.0038189786 0 2.1607031e-05 2.9356106e-05 5.690017e-05 9.4285714
|
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15000 0.003683925 0 2.1862146e-05 2.5542381e-05 5.3848155e-05 9.4285714
|
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15100 0.0039795318 0 2.9518335e-05 2.536914e-05 5.6127098e-05 9.4285714
|
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15200 0.0046787 0 4.3771068e-05 2.6553802e-05 5.5962774e-05 9.4285714
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|
|
85900 5.211556e-06 0 5.0888711e-06 5.2011509e-06 6.4447784e-06 9.4285714
|
|
86000 5.164723e-06 0 5.1818504e-06 5.2712326e-06 6.4302369e-06 9.4285714
|
|
86100 5.0481445e-06 0 5.2785718e-06 5.3135548e-06 6.441319e-06 9.4285714
|
|
86200 4.9974464e-06 0 5.3884301e-06 5.294815e-06 6.5827459e-06 9.4285714
|
|
86300 4.9937059e-06 0 5.457251e-06 5.2609359e-06 6.7845972e-06 9.4285714
|
|
86400 4.8657268e-06 0 5.4483442e-06 5.2511498e-06 6.9337604e-06 9.4285714
|
|
86500 4.7283799e-06 0 5.425898e-06 5.3089241e-06 7.0312792e-06 9.4285714
|
|
86600 4.7004375e-06 0 5.4193785e-06 5.4166695e-06 7.1128075e-06 9.4285714
|
|
86700 4.6372911e-06 0 5.4344351e-06 5.4996051e-06 7.277017e-06 9.4285714
|
|
86800 4.5127464e-06 0 5.4946741e-06 5.6005112e-06 7.5801442e-06 9.4285714
|
|
86900 4.2696716e-06 0 5.6390116e-06 5.767542e-06 7.931129e-06 9.4285714
|
|
87000 3.9562698e-06 0 5.7901064e-06 5.9319146e-06 8.1254738e-06 9.4285714
|
|
87100 3.8216875e-06 0 5.802745e-06 6.0555156e-06 8.1125473e-06 9.4285714
|
|
87200 3.7106265e-06 0 5.7560928e-06 6.1526954e-06 8.1788736e-06 9.4285714
|
|
87300 3.5152634e-06 0 5.7983009e-06 6.1893449e-06 8.3142262e-06 9.4285714
|
|
87400 3.3565975e-06 0 5.9349946e-06 6.1859595e-06 8.3471855e-06 9.4285714
|
|
87500 3.2638882e-06 0 6.1244937e-06 6.1935393e-06 8.3417873e-06 9.4285714
|
|
87600 3.0898606e-06 0 6.1267787e-06 6.1999214e-06 8.4141458e-06 9.4285714
|
|
87700 2.8576261e-06 0 6.0597342e-06 6.186209e-06 8.5665825e-06 9.4285714
|
|
87800 2.7576879e-06 0 6.0986889e-06 6.1966395e-06 8.7269298e-06 9.4285714
|
|
87900 2.6395553e-06 0 6.2323863e-06 6.2325665e-06 8.8153584e-06 9.4285714
|
|
88000 2.5367275e-06 0 6.3399962e-06 6.2286333e-06 8.7321005e-06 9.4285714
|
|
88100 2.5435826e-06 0 6.3843685e-06 6.199985e-06 8.588545e-06 9.4285714
|
|
88200 2.4639259e-06 0 6.4179215e-06 6.1683922e-06 8.4513487e-06 9.4285714
|
|
88300 2.3469036e-06 0 6.4551211e-06 6.1080618e-06 8.3387381e-06 9.4285714
|
|
88400 2.3768733e-06 0 6.4591903e-06 6.0389471e-06 8.1921919e-06 9.4285714
|
|
88500 2.3736897e-06 0 6.393894e-06 5.9510828e-06 8.0112655e-06 9.4285714
|
|
88600 2.2500164e-06 0 6.2578349e-06 5.8448408e-06 7.8184696e-06 9.4285714
|
|
88700 2.2162271e-06 0 6.1542092e-06 5.7754318e-06 7.6686985e-06 9.4285714
|
|
88800 2.2151714e-06 0 6.0729724e-06 5.7388441e-06 7.547056e-06 9.4285714
|
|
88900 2.1358759e-06 0 5.959043e-06 5.7110489e-06 7.3753601e-06 9.4285714
|
|
89000 2.0679219e-06 0 5.8461246e-06 5.669748e-06 7.208506e-06 9.4285714
|
|
89100 2.0601043e-06 0 5.7535284e-06 5.6000192e-06 7.1410851e-06 9.4285714
|
|
89200 2.0129251e-06 0 5.7206458e-06 5.5643986e-06 7.1420425e-06 9.4285714
|
|
89300 1.8550153e-06 0 5.7375984e-06 5.5654325e-06 7.101938e-06 9.4285714
|
|
89400 1.740421e-06 0 5.7121512e-06 5.5424937e-06 6.9314459e-06 9.4285714
|
|
89500 1.7011249e-06 0 5.5746559e-06 5.4592408e-06 6.7076844e-06 9.4285714
|
|
89600 1.6571459e-06 0 5.4274167e-06 5.3669256e-06 6.531149e-06 9.4285714
|
|
89700 1.6438067e-06 0 5.3201355e-06 5.2892086e-06 6.4398106e-06 9.4285714
|
|
89800 1.6525138e-06 0 5.2625686e-06 5.2167148e-06 6.4067962e-06 9.4285714
|
|
89900 1.6319271e-06 0 5.2556177e-06 5.1873856e-06 6.3826434e-06 9.4285714
|
|
90000 1.557529e-06 0 5.2446154e-06 5.2340739e-06 6.3155153e-06 9.4285714
|
|
90100 1.4882373e-06 0 5.2015275e-06 5.2778385e-06 6.2402529e-06 9.4285714
|
|
90200 1.4209302e-06 0 5.1597895e-06 5.2738932e-06 6.2081083e-06 9.4285714
|
|
90300 1.3299939e-06 0 5.1418672e-06 5.2372552e-06 6.2528023e-06 9.4285714
|
|
90400 1.2259092e-06 0 5.1463821e-06 5.2097912e-06 6.3462418e-06 9.4285714
|
|
90500 1.1187486e-06 0 5.1762762e-06 5.239444e-06 6.4479926e-06 9.4285714
|
|
90600 1.0608212e-06 0 5.2178318e-06 5.305174e-06 6.5102243e-06 9.4285714
|
|
90700 1.0766578e-06 0 5.2419914e-06 5.3525891e-06 6.5140687e-06 9.4285714
|
|
90800 1.1182792e-06 0 5.2530154e-06 5.3586888e-06 6.4962495e-06 9.4285714
|
|
90900 1.1296592e-06 0 5.2748443e-06 5.3408421e-06 6.5115448e-06 9.4285714
|
|
91000 1.11746e-06 0 5.3229553e-06 5.3176115e-06 6.5624336e-06 9.4285714
|
|
91100 1.1161849e-06 0 5.3728185e-06 5.2967077e-06 6.6076278e-06 9.4285714
|
|
91200 1.1003381e-06 0 5.3762475e-06 5.2863942e-06 6.6437528e-06 9.4285714
|
|
91300 1.0699207e-06 0 5.3449145e-06 5.3031418e-06 6.711032e-06 9.4285714
|
|
91400 1.0225085e-06 0 5.3031929e-06 5.34765e-06 6.796701e-06 9.4285714
|
|
91500 9.3221185e-07 0 5.2820677e-06 5.3831345e-06 6.8688465e-06 9.4285714
|
|
91600 8.175139e-07 0 5.2910041e-06 5.4163556e-06 6.9400122e-06 9.4285714
|
|
91700 7.3559371e-07 0 5.3055219e-06 5.455723e-06 7.044799e-06 9.4285714
|
|
91800 7.1536716e-07 0 5.3171425e-06 5.4958276e-06 7.1764255e-06 9.4285714
|
|
91900 7.3505787e-07 0 5.3414305e-06 5.5291435e-06 7.3166969e-06 9.4285714
|
|
92000 7.4077724e-07 0 5.3814858e-06 5.5514528e-06 7.4343294e-06 9.4285714
|
|
92100 6.9877049e-07 0 5.4390474e-06 5.5727673e-06 7.4953117e-06 9.4285714
|
|
92200 6.4252681e-07 0 5.4916149e-06 5.5977627e-06 7.5227736e-06 9.4285714
|
|
92300 6.0110022e-07 0 5.5159103e-06 5.6313603e-06 7.5388191e-06 9.4285714
|
|
92400 5.816128e-07 0 5.5178607e-06 5.6647579e-06 7.5582377e-06 9.4285714
|
|
92500 5.9153109e-07 0 5.5092078e-06 5.6729251e-06 7.5696663e-06 9.4285714
|
|
92600 6.0921987e-07 0 5.4970327e-06 5.6615892e-06 7.5703268e-06 9.4285714
|
|
92700 6.1337515e-07 0 5.4942697e-06 5.6345531e-06 7.5559086e-06 9.4285714
|
|
92800 6.1327785e-07 0 5.4807468e-06 5.6009851e-06 7.5214857e-06 9.4285714
|
|
92900 6.1792714e-07 0 5.4554294e-06 5.5749276e-06 7.4538853e-06 9.4285714
|
|
93000 6.1273596e-07 0 5.4290775e-06 5.5561117e-06 7.3841006e-06 9.4285714
|
|
93100 6.0793162e-07 0 5.4185336e-06 5.5358484e-06 7.3194241e-06 9.4285714
|
|
93200 6.0544275e-07 0 5.4307931e-06 5.512978e-06 7.2505125e-06 9.4285714
|
|
93300 5.9304823e-07 0 5.4493134e-06 5.5034617e-06 7.1829541e-06 9.4285714
|
|
93400 5.8633452e-07 0 5.4585391e-06 5.5059231e-06 7.1239428e-06 9.4285714
|
|
93500 5.8558033e-07 0 5.4524782e-06 5.5079042e-06 7.0750126e-06 9.4285714
|
|
93600 5.9666443e-07 0 5.4431269e-06 5.5093864e-06 7.038782e-06 9.4285714
|
|
93700 6.2961131e-07 0 5.4420067e-06 5.5023302e-06 7.0048532e-06 9.4285714
|
|
93800 6.5214088e-07 0 5.4557207e-06 5.4957162e-06 6.9697117e-06 9.4285714
|
|
93900 6.4876906e-07 0 5.4814438e-06 5.5018236e-06 6.9387912e-06 9.4285714
|
|
94000 6.4883965e-07 0 5.5010302e-06 5.5122147e-06 6.912436e-06 9.4285714
|
|
94100 6.6318042e-07 0 5.4941441e-06 5.5055713e-06 6.8781859e-06 9.4285714
|
|
94200 6.7888726e-07 0 5.4655079e-06 5.494276e-06 6.8335849e-06 9.4285714
|
|
94300 6.851547e-07 0 5.4386351e-06 5.4819488e-06 6.785467e-06 9.4285714
|
|
94400 6.9002759e-07 0 5.4150889e-06 5.4560812e-06 6.7512517e-06 9.4285714
|
|
94500 6.8881467e-07 0 5.389498e-06 5.4249696e-06 6.7436813e-06 9.4285714
|
|
94600 6.8216567e-07 0 5.3596704e-06 5.3960045e-06 6.752434e-06 9.4285714
|
|
94700 6.9513876e-07 0 5.3315299e-06 5.3638382e-06 6.7588407e-06 9.4285714
|
|
94800 7.3117806e-07 0 5.319681e-06 5.3328405e-06 6.7594305e-06 9.4285714
|
|
94900 7.4630526e-07 0 5.3264247e-06 5.3065749e-06 6.7584815e-06 9.4285714
|
|
95000 7.052145e-07 0 5.336904e-06 5.2901046e-06 6.7591167e-06 9.4285714
|
|
95100 6.5300672e-07 0 5.3431675e-06 5.3055137e-06 6.7707775e-06 9.4285714
|
|
95200 6.2832435e-07 0 5.343062e-06 5.3566209e-06 6.8007939e-06 9.4285714
|
|
95300 5.8243636e-07 0 5.3391408e-06 5.411327e-06 6.8329844e-06 9.4285714
|
|
95400 5.3752036e-07 0 5.3329329e-06 5.4406204e-06 6.8573377e-06 9.4285714
|
|
95500 5.5141526e-07 0 5.3399002e-06 5.4506865e-06 6.8841697e-06 9.4285714
|
|
95600 5.9422206e-07 0 5.3628211e-06 5.4526761e-06 6.9223868e-06 9.4285714
|
|
95700 6.0502271e-07 0 5.3849027e-06 5.448663e-06 6.9748494e-06 9.4285714
|
|
95800 5.9633233e-07 0 5.3916863e-06 5.4445277e-06 7.034379e-06 9.4285714
|
|
95900 5.8353112e-07 0 5.3864279e-06 5.4411008e-06 7.1207417e-06 9.4285714
|
|
96000 5.4965917e-07 0 5.3883171e-06 5.4521987e-06 7.207183e-06 9.4285714
|
|
96100 5.029591e-07 0 5.3992099e-06 5.4818384e-06 7.2609387e-06 9.4285714
|
|
96200 4.5561069e-07 0 5.4154371e-06 5.5240071e-06 7.2708316e-06 9.4285714
|
|
96300 4.3112225e-07 0 5.4307319e-06 5.5600285e-06 7.2500045e-06 9.4285714
|
|
96400 4.3930285e-07 0 5.4430151e-06 5.5789722e-06 7.2160611e-06 9.4285714
|
|
96500 4.6493378e-07 0 5.4661115e-06 5.5785143e-06 7.1781808e-06 9.4285714
|
|
96600 4.9251458e-07 0 5.4963377e-06 5.5640999e-06 7.1270969e-06 9.4285714
|
|
96700 5.0736557e-07 0 5.521707e-06 5.5498419e-06 7.0880266e-06 9.4285714
|
|
96800 5.0623403e-07 0 5.5421159e-06 5.5497869e-06 7.0876008e-06 9.4285714
|
|
96900 4.9644583e-07 0 5.5541079e-06 5.5554785e-06 7.0985488e-06 9.4285714
|
|
97000 4.9272012e-07 0 5.5642491e-06 5.5573245e-06 7.1072643e-06 9.4285714
|
|
97100 5.0766017e-07 0 5.574804e-06 5.5607502e-06 7.0960704e-06 9.4285714
|
|
97200 5.2395618e-07 0 5.5904541e-06 5.5972925e-06 7.0868355e-06 9.4285714
|
|
97300 4.9953435e-07 0 5.6118394e-06 5.6549726e-06 7.1004286e-06 9.4285714
|
|
97400 4.7056592e-07 0 5.6267739e-06 5.6665867e-06 7.132434e-06 9.4285714
|
|
97500 4.6366588e-07 0 5.6279978e-06 5.6384286e-06 7.1776822e-06 9.4285714
|
|
97600 4.6533884e-07 0 5.6201426e-06 5.6143272e-06 7.2143735e-06 9.4285714
|
|
97700 4.6375828e-07 0 5.6042233e-06 5.5922009e-06 7.2259013e-06 9.4285714
|
|
97800 4.5549968e-07 0 5.581613e-06 5.5683497e-06 7.2201315e-06 9.4285714
|
|
97900 4.4830148e-07 0 5.5561604e-06 5.5523988e-06 7.2080551e-06 9.4285714
|
|
98000 4.4229249e-07 0 5.5339104e-06 5.5493638e-06 7.1912426e-06 9.4285714
|
|
98100 4.3249616e-07 0 5.5169313e-06 5.5572061e-06 7.1620443e-06 9.4285714
|
|
98200 4.2277099e-07 0 5.5048256e-06 5.555431e-06 7.1279636e-06 9.4285714
|
|
98300 4.0884592e-07 0 5.4920455e-06 5.5364094e-06 7.088059e-06 9.4285714
|
|
98400 3.8363767e-07 0 5.4775359e-06 5.5080096e-06 7.05458e-06 9.4285714
|
|
98500 3.6073132e-07 0 5.4670069e-06 5.4816869e-06 7.0387787e-06 9.4285714
|
|
98600 3.4144123e-07 0 5.4706682e-06 5.4743026e-06 7.0537276e-06 9.4285714
|
|
98700 3.1616356e-07 0 5.4884314e-06 5.4787633e-06 7.0717401e-06 9.4285714
|
|
98800 2.9524387e-07 0 5.5116444e-06 5.4915117e-06 7.0801815e-06 9.4285714
|
|
98900 2.8085695e-07 0 5.5360366e-06 5.5192781e-06 7.0852811e-06 9.4285714
|
|
99000 2.7334761e-07 0 5.5583091e-06 5.5646801e-06 7.0905775e-06 9.4285714
|
|
99100 2.8302882e-07 0 5.5671736e-06 5.6102205e-06 7.0851405e-06 9.4285714
|
|
99200 3.0871833e-07 0 5.5626313e-06 5.641669e-06 7.0655021e-06 9.4285714
|
|
99300 3.2788327e-07 0 5.5501776e-06 5.6578835e-06 7.052597e-06 9.4285714
|
|
99400 3.270588e-07 0 5.5333145e-06 5.6580921e-06 7.0554426e-06 9.4285714
|
|
99500 3.0876961e-07 0 5.5137891e-06 5.6472952e-06 7.0790365e-06 9.4285714
|
|
99600 2.7792352e-07 0 5.492857e-06 5.630656e-06 7.1072011e-06 9.4285714
|
|
99700 2.4620411e-07 0 5.4730212e-06 5.6109129e-06 7.1194189e-06 9.4285714
|
|
99800 2.3278402e-07 0 5.464734e-06 5.5969326e-06 7.115628e-06 9.4285714
|
|
99900 2.394249e-07 0 5.4754248e-06 5.5974473e-06 7.1078477e-06 9.4285714
|
|
100000 2.4873051e-07 0 5.5011397e-06 5.6103192e-06 7.1032974e-06 9.4285714
|
|
Loop time of 279.196 on 1 procs for 100000 steps with 2520 atoms
|
|
|
|
Performance: 1547298.377 tau/day, 358.171 timesteps/s
|
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 4.2815 | 4.2815 | 4.2815 | 0.0 | 1.53
|
|
Bond | 250.07 | 250.07 | 250.07 | 0.0 | 89.57
|
|
Neigh | 4.3874 | 4.3874 | 4.3874 | 0.0 | 1.57
|
|
Comm | 0.1863 | 0.1863 | 0.1863 | 0.0 | 0.07
|
|
Output | 0.091049 | 0.091049 | 0.091049 | 0.0 | 0.03
|
|
Modify | 19.366 | 19.366 | 19.366 | 0.0 | 6.94
|
|
Other | | 0.8108 | | | 0.29
|
|
|
|
Nlocal: 2520.00 ave 2520 max 2520 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 0.00000 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 9814.00 ave 9814 max 9814 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 9814
|
|
Ave neighs/atom = 3.8944444
|
|
Ave special neighs/atom = 36.317460
|
|
Neighbor list builds = 4924
|
|
Dangerous builds = 274
|
|
Total wall time: 0:04:39
|