1092 lines
92 KiB
Groff
1092 lines
92 KiB
Groff
LAMMPS (17 Feb 2022)
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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 bpm/sphere
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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 -15 0) to (15 15 60)
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1 by 1 by 4 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/bpm/sphere
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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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generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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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) = 6.515 | 6.515 | 6.515 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 0.0018331948 0 2.0050936e-07 1.2082282e-06 2.8712165e-06 9.4285714
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200 0.0025933558 0 7.3469794e-07 2.0155735e-06 3.3061759e-06 9.4285714
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300 0.0036964813 0 3.7946479e-07 5.3005435e-06 2.9691719e-06 9.4285714
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400 0.0060104433 0 1.5778321e-06 8.4396021e-06 4.0232206e-06 9.4285714
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500 0.0074435972 0 1.6102287e-06 1.1551491e-05 4.2257246e-06 9.4285714
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600 0.0077862298 0 1.048357e-06 1.3758458e-05 3.3770448e-06 9.4285714
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700 0.0075577591 0 1.1527593e-06 1.2533681e-05 3.9545936e-06 9.4285714
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800 0.0073958844 0 1.1164823e-06 1.2917327e-05 3.2263757e-06 9.4285714
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900 0.007553697 0 1.190904e-06 1.3294768e-05 3.1421027e-06 9.4285714
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1000 0.0075815901 0 1.0181785e-06 1.3265265e-05 3.4107996e-06 9.4285714
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1100 0.0075277384 0 2.0708356e-06 1.2219251e-05 3.2773337e-06 9.4285714
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1200 0.0075026507 0 1.8286317e-06 1.2395764e-05 3.2819583e-06 9.4285714
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1300 0.0075665473 0 1.8498736e-06 1.2455125e-05 3.3519775e-06 9.4285714
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1400 0.0076224701 0 3.1234422e-06 1.0777609e-05 3.8865172e-06 9.4285714
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1500 0.007603467 0 2.8536732e-06 1.1077739e-05 3.8107558e-06 9.4285714
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1600 0.0059810407 0 4.3809396e-06 1.6996767e-05 6.5539764e-06 9.4285714
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1700 0.0080230318 0 5.7884097e-06 2.4435559e-05 7.2370109e-06 9.4285714
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1800 0.0087482398 0 5.9323986e-06 2.7190078e-05 7.7151041e-06 9.4285714
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1900 0.0086877574 0 6.1023555e-06 2.6625737e-05 7.8193078e-06 9.4285714
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2000 0.0086771118 0 6.1635853e-06 2.633267e-05 8.0008845e-06 9.4285714
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2100 0.0084670091 0 6.7873752e-06 2.5434046e-05 9.0971224e-06 9.4285714
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2200 0.0083650907 0 8.1704442e-06 2.3699108e-05 8.4515642e-06 9.4285714
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2300 0.0083549595 0 8.2648511e-06 2.2510949e-05 8.2508581e-06 9.4285714
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2400 0.0083151535 0 7.7718631e-06 2.2224878e-05 8.8086351e-06 9.4285714
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2500 0.0083898757 0 7.1987828e-06 2.2855932e-05 9.1000336e-06 9.4285714
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2600 0.0084145705 0 6.968992e-06 2.3030741e-05 9.2694955e-06 9.4285714
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2700 0.0082712696 0 7.5971438e-06 2.3186553e-05 1.026296e-05 9.4285714
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2800 0.0073688706 0 1.0092165e-05 1.6341178e-05 1.0496887e-05 9.4285714
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2900 0.0072732669 0 8.9857642e-06 1.454313e-05 1.0637501e-05 9.4285714
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3000 0.0072225948 0 8.5616417e-06 1.4225089e-05 1.0924921e-05 9.4285714
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3100 0.0048244969 0 6.912522e-06 1.30395e-05 1.3824006e-05 9.4285714
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3200 0.0045717035 0 5.7159512e-06 1.1181938e-05 1.5108391e-05 9.4285714
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3300 0.0047679567 0 6.0163783e-06 1.1603014e-05 1.5759942e-05 9.4285714
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3400 0.0048448212 0 6.3252851e-06 1.2378054e-05 1.5212593e-05 9.4285714
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3500 0.0048364711 0 6.4847771e-06 1.2719874e-05 1.4888067e-05 9.4285714
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3600 0.0047125947 0 7.5131511e-06 1.375252e-05 1.5244253e-05 9.4285714
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3700 0.0045641049 0 7.3441262e-06 1.2981907e-05 1.5049034e-05 9.4285714
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3800 0.0045540235 0 6.8443099e-06 1.1748155e-05 1.4685806e-05 9.4285714
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3900 0.0047271202 0 6.7919886e-06 1.2153009e-05 1.4801772e-05 9.4285714
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4000 0.0049115261 0 6.9084016e-06 1.2385892e-05 1.5231153e-05 9.4285714
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4100 0.0046819157 0 6.4190119e-06 1.1228312e-05 1.5132413e-05 9.4285714
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4200 0.0035133816 0 3.6896921e-06 6.5442286e-06 1.4368405e-05 9.4285714
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4300 0.0031933917 0 1.9641761e-06 3.4983806e-06 1.6912795e-05 9.4285714
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4400 0.0033515272 0 2.3967939e-06 4.0160705e-06 1.7056596e-05 9.4285714
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4500 0.0034928951 0 3.0724834e-06 4.4355514e-06 1.6962392e-05 9.4285714
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4600 0.0029992338 0 3.319899e-06 4.3436095e-06 2.0334274e-05 9.4285714
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4700 0.0030650658 0 3.9633397e-06 5.6588274e-06 1.8991224e-05 9.4285714
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4800 0.0031180382 0 4.925768e-06 6.3708181e-06 1.7810728e-05 9.4285714
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4900 0.0030365003 0 4.6849771e-06 5.6291872e-06 1.8029418e-05 9.4285714
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5000 0.0030259714 0 5.1846803e-06 5.5730554e-06 1.7488984e-05 9.4285714
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5100 0.0030499975 0 5.6322417e-06 5.9148203e-06 1.6923105e-05 9.4285714
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5200 0.003005436 0 5.6903188e-06 5.6637593e-06 1.6700127e-05 9.4285714
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5300 0.0030000941 0 5.7591855e-06 5.3398134e-06 1.6904108e-05 9.4285714
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5400 0.0031465827 0 6.1148362e-06 6.2148373e-06 1.7041724e-05 9.4285714
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5500 0.0031981585 0 5.8718482e-06 5.9970835e-06 1.7984043e-05 9.4285714
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5600 0.0031525115 0 5.3390747e-06 5.1610119e-06 1.8924721e-05 9.4285714
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5700 0.0032128781 0 5.6775112e-06 5.2023225e-06 1.9109577e-05 9.4285714
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5800 0.0030092855 0 5.7676512e-06 4.4808095e-06 2.1160289e-05 9.4285714
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5900 0.0025015767 0 6.5110611e-06 5.0853279e-06 2.290709e-05 9.4285714
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6000 0.0024438438 0 6.4803568e-06 4.9314657e-06 2.1450483e-05 9.4285714
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6100 0.0023816456 0 4.2004621e-06 4.3412206e-06 2.3366694e-05 9.4285714
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6200 0.0024459343 0 3.4052114e-06 2.3122757e-06 2.3018902e-05 9.4285714
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6300 0.0025205884 0 3.0607555e-06 2.7404005e-06 2.3612151e-05 9.4285714
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6400 0.0033754198 0 5.4041464e-06 1.0129204e-05 2.3881911e-05 9.4285714
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6500 0.0037812296 0 6.9287106e-06 1.2845513e-05 2.4385157e-05 9.4285714
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6600 0.0038043567 0 4.4366794e-06 1.559564e-05 2.4372156e-05 9.4285714
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6700 0.0038213959 0 5.6461713e-06 1.6081939e-05 2.556403e-05 9.4285714
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6800 0.0036977776 0 6.1083638e-06 1.3260883e-05 2.8030458e-05 9.4285714
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6900 0.0034769765 0 4.281986e-06 1.4287795e-05 2.803258e-05 9.4285714
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7000 0.0031526409 0 4.8687091e-06 1.1290097e-05 2.9635973e-05 9.4285714
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7100 0.00317737 0 4.866629e-06 9.8108506e-06 3.1076433e-05 9.4285714
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7200 0.0034448361 0 4.6533797e-06 1.15597e-05 3.0195614e-05 9.4285714
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7300 0.0036147362 0 3.4867601e-06 1.2192841e-05 3.0431851e-05 9.4285714
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7400 0.0035651675 0 2.812314e-06 1.0900977e-05 2.9422055e-05 9.4285714
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7500 0.0036394064 0 2.6684242e-06 1.038371e-05 2.9650533e-05 9.4285714
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7600 0.0033086177 0 2.6357178e-06 1.0363505e-05 3.3327311e-05 9.4285714
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7700 0.0033410425 0 3.9955363e-06 9.2059943e-06 3.3580724e-05 9.4285714
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7800 0.0035764747 0 7.127102e-06 8.9311151e-06 3.402089e-05 9.4285714
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7900 0.0039500913 0 1.1222589e-05 9.0137729e-06 3.5074285e-05 9.4285714
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8000 0.0042963353 0 1.5982303e-05 8.4904673e-06 3.5704562e-05 9.4285714
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8100 0.0048297614 0 2.2809259e-05 7.6782291e-06 3.714467e-05 9.4285714
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8200 0.0052301447 0 2.8015774e-05 6.9131186e-06 3.8310186e-05 9.4285714
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8300 0.005169511 0 2.8580467e-05 6.1476914e-06 3.7651259e-05 9.4285714
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8400 0.005224324 0 2.9402221e-05 5.0117679e-06 3.873174e-05 9.4285714
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8500 0.0053049309 0 3.0666777e-05 4.125785e-06 3.9482985e-05 9.4285714
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8600 0.0052459952 0 3.0525628e-05 4.1952646e-06 3.8726938e-05 9.4285714
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8700 0.0052955657 0 3.0177531e-05 5.0224986e-06 3.8941323e-05 9.4285714
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8800 0.0053972257 0 3.1021226e-05 5.261711e-06 3.9283466e-05 9.4285714
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8900 0.0053679679 0 3.1133172e-05 4.9109387e-06 3.9111316e-05 9.4285714
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9000 0.0053793586 0 3.0629197e-05 5.8147275e-06 3.8870113e-05 9.4285714
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9100 0.0048447626 0 3.0571485e-05 6.6542996e-06 4.1908678e-05 9.4285714
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9200 0.0048688926 0 3.0874982e-05 6.5780749e-06 4.2143302e-05 9.4285714
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9300 0.0048538957 0 3.0564193e-05 8.1762092e-06 4.2503239e-05 9.4285714
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9400 0.0046986454 0 2.8378911e-05 1.0639019e-05 4.4317403e-05 9.4285714
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9500 0.0046145139 0 2.513485e-05 1.036053e-05 4.5570422e-05 9.4285714
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9600 0.0045277961 0 2.056713e-05 9.8647996e-06 4.5858869e-05 9.4285714
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9700 0.0043935298 0 1.8390341e-05 9.0322729e-06 4.6271482e-05 9.4285714
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9800 0.0045363488 0 2.0469706e-05 9.7216528e-06 4.5805899e-05 9.4285714
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9900 0.0046509978 0 1.9525081e-05 9.5233466e-06 4.862056e-05 9.4285714
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10000 0.0046493894 0 1.7602305e-05 9.4408537e-06 5.0053515e-05 9.4285714
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10100 0.0046514856 0 1.6724832e-05 9.9699479e-06 4.928713e-05 9.4285714
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10200 0.0046209533 0 1.4889196e-05 1.0767419e-05 4.9829248e-05 9.4285714
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10300 0.0044651031 0 1.0578209e-05 1.1339471e-05 5.1024934e-05 9.4285714
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10400 0.0041834162 0 6.5253227e-06 1.099852e-05 5.0813498e-05 9.4285714
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10500 0.0043218845 0 7.2170142e-06 1.2622523e-05 5.0759877e-05 9.4285714
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10600 0.0045795722 0 1.0140572e-05 2.1058806e-05 5.4332689e-05 9.4285714
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10700 0.0053833569 0 1.2245942e-05 3.2705455e-05 5.5584298e-05 9.4285714
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10800 0.0056805981 0 9.642689e-06 4.0045088e-05 5.6378884e-05 9.4285714
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10900 0.0057157307 0 9.8421383e-06 3.9670248e-05 5.7196914e-05 9.4285714
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11000 0.005696424 0 1.1871435e-05 3.7351501e-05 5.7130853e-05 9.4285714
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11100 0.0052078884 0 9.5005747e-06 3.612037e-05 5.1606236e-05 9.4285714
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11200 0.0052849159 0 1.433919e-05 3.596257e-05 4.8371986e-05 9.4285714
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11300 0.0054074494 0 1.2828165e-05 3.7628808e-05 5.0495681e-05 9.4285714
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11400 0.0055432168 0 1.1770167e-05 3.7223129e-05 5.4498301e-05 9.4285714
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11500 0.0054679467 0 1.1215128e-05 3.5612418e-05 5.5880978e-05 9.4285714
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11600 0.0052706441 0 1.0611988e-05 3.5785457e-05 5.8094083e-05 9.4285714
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11700 0.0053724243 0 1.1867616e-05 3.484887e-05 5.7967416e-05 9.4285714
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11800 0.0054759961 0 9.3774866e-06 3.3307362e-05 6.0256027e-05 9.4285714
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11900 0.0051146604 0 9.5582838e-06 3.1092749e-05 5.4847298e-05 9.4285714
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12000 0.0049723565 0 8.4734692e-06 3.1240602e-05 5.3118854e-05 9.4285714
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12100 0.0046920113 0 8.8947651e-06 3.3402795e-05 5.6254952e-05 9.4285714
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12200 0.0049570244 0 1.0006616e-05 3.306729e-05 6.1049649e-05 9.4285714
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12300 0.0049181458 0 8.1394364e-06 3.2634327e-05 6.2527089e-05 9.4285714
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12400 0.0049245342 0 8.1971979e-06 3.3145464e-05 6.2091332e-05 9.4285714
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12500 0.0049753042 0 8.9911646e-06 3.4018861e-05 6.1487068e-05 9.4285714
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12600 0.0048148791 0 8.560766e-06 2.9647432e-05 6.2929427e-05 9.4285714
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12700 0.0043852178 0 7.5889296e-06 1.8576839e-05 6.5947945e-05 9.4285714
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12800 0.0041967317 0 8.6473249e-06 1.3892779e-05 6.6599779e-05 9.4285714
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12900 0.0041911278 0 9.3489002e-06 1.8180223e-05 6.3308096e-05 9.4285714
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13000 0.0043107924 0 8.5274073e-06 2.2286145e-05 5.9964925e-05 9.4285714
|
|
13100 0.0043976521 0 8.2741734e-06 2.4530103e-05 5.9567889e-05 9.4285714
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|
13200 0.0043474635 0 9.2173493e-06 2.7514155e-05 5.4579308e-05 9.4285714
|
|
13300 0.0044593969 0 9.3356325e-06 3.0558484e-05 5.3771437e-05 9.4285714
|
|
13400 0.0044814342 0 9.2387466e-06 2.8998024e-05 5.5887559e-05 9.4285714
|
|
13500 0.0043982498 0 9.4867492e-06 2.5493297e-05 5.7396094e-05 9.4285714
|
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13600 0.0039378503 0 1.0789003e-05 1.9448677e-05 6.1667698e-05 9.4285714
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13700 0.0036474735 0 1.0885233e-05 1.5729573e-05 5.8520214e-05 9.4285714
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13800 0.0038236277 0 1.3819358e-05 2.0470733e-05 5.4960098e-05 9.4285714
|
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13900 0.0040574402 0 1.6741444e-05 2.391221e-05 5.4045411e-05 9.4285714
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14000 0.0046440817 0 2.2494809e-05 2.9264007e-05 5.6648145e-05 9.4285714
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14100 0.0048045755 0 2.2568279e-05 3.260884e-05 5.6960992e-05 9.4285714
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14200 0.004634799 0 2.2650329e-05 2.7912328e-05 5.7597129e-05 9.4285714
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14300 0.0046822822 0 2.3142295e-05 2.8536673e-05 5.7795199e-05 9.4285714
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14400 0.0048282958 0 2.2560586e-05 3.2744704e-05 5.8133575e-05 9.4285714
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14500 0.004799276 0 2.1374014e-05 3.1342428e-05 6.0569089e-05 9.4285714
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14600 0.0046554419 0 2.0804876e-05 2.8534311e-05 6.0800428e-05 9.4285714
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14700 0.0045262414 0 2.1835372e-05 2.8168699e-05 6.2901651e-05 9.4285714
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14800 0.0043347498 0 1.9615887e-05 3.1686326e-05 6.4194237e-05 9.4285714
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14900 0.0040641791 0 1.8621801e-05 2.7440899e-05 6.4602045e-05 9.4285714
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15000 0.0040014911 0 1.6461776e-05 2.5832508e-05 6.08965e-05 9.4285714
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15100 0.0040015198 0 2.2331361e-05 2.6108777e-05 5.9319862e-05 9.4285714
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15200 0.004656209 0 3.5268101e-05 3.0082568e-05 5.958373e-05 9.4285714
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|
85700 5.8470051e-06 0 6.0226793e-06 5.5476887e-06 6.650327e-06 9.4285714
|
|
85800 6.060997e-06 0 6.0805171e-06 5.5114717e-06 6.7408394e-06 9.4285714
|
|
85900 6.1217894e-06 0 6.1343577e-06 5.5394005e-06 6.8609753e-06 9.4285714
|
|
86000 5.7550467e-06 0 6.1710899e-06 5.6424943e-06 6.9634617e-06 9.4285714
|
|
86100 5.6513685e-06 0 6.1564873e-06 5.8517272e-06 6.9818339e-06 9.4285714
|
|
86200 5.7555479e-06 0 6.1071953e-06 5.9846538e-06 6.9607131e-06 9.4285714
|
|
86300 5.7587322e-06 0 6.1027542e-06 6.0234009e-06 6.969152e-06 9.4285714
|
|
86400 5.8389333e-06 0 6.1697397e-06 6.0477528e-06 7.0119472e-06 9.4285714
|
|
86500 5.9431034e-06 0 6.2597537e-06 6.0475988e-06 7.0667343e-06 9.4285714
|
|
86600 5.9655129e-06 0 6.2896528e-06 6.0010507e-06 7.0437962e-06 9.4285714
|
|
86700 6.042955e-06 0 6.2709737e-06 5.8440573e-06 6.9441762e-06 9.4285714
|
|
86800 6.2666413e-06 0 6.1964071e-06 5.6894309e-06 6.8811779e-06 9.4285714
|
|
86900 6.5118003e-06 0 6.1051139e-06 5.6557711e-06 6.8722493e-06 9.4285714
|
|
87000 6.7509257e-06 0 6.0291493e-06 5.6830661e-06 6.916898e-06 9.4285714
|
|
87100 6.9118143e-06 0 6.0183397e-06 5.6796551e-06 7.0011007e-06 9.4285714
|
|
87200 6.9983412e-06 0 6.040127e-06 5.6529434e-06 7.127229e-06 9.4285714
|
|
87300 7.2267392e-06 0 6.0286797e-06 5.6230076e-06 7.2573882e-06 9.4285714
|
|
87400 7.3928522e-06 0 6.0129878e-06 5.5947139e-06 7.4524445e-06 9.4285714
|
|
87500 7.1675783e-06 0 6.0469379e-06 5.7445703e-06 7.5694621e-06 9.4285714
|
|
87600 6.9310557e-06 0 6.1331355e-06 5.8982521e-06 7.5787155e-06 9.4285714
|
|
87700 6.8020949e-06 0 6.312632e-06 5.9646e-06 7.5159198e-06 9.4285714
|
|
87800 6.7871509e-06 0 6.4438446e-06 5.8625717e-06 7.4014079e-06 9.4285714
|
|
87900 7.1459737e-06 0 6.5483239e-06 5.7458287e-06 7.3742373e-06 9.4285714
|
|
88000 7.4791665e-06 0 6.6494489e-06 5.7733829e-06 7.5763999e-06 9.4285714
|
|
88100 7.4418527e-06 0 6.7353307e-06 5.903551e-06 7.7655167e-06 9.4285714
|
|
88200 6.8171325e-06 0 6.9359356e-06 6.0764899e-06 8.0003945e-06 9.4285714
|
|
88300 5.9535317e-06 0 7.0673476e-06 6.2127209e-06 8.2558166e-06 9.4285714
|
|
88400 5.8054385e-06 0 7.0393025e-06 6.295728e-06 8.3249618e-06 9.4285714
|
|
88500 5.7381974e-06 0 6.986322e-06 6.3150237e-06 8.3161166e-06 9.4285714
|
|
88600 5.8193958e-06 0 6.9610838e-06 6.2643723e-06 8.3456298e-06 9.4285714
|
|
88700 5.7843884e-06 0 7.025256e-06 6.1780449e-06 8.4360622e-06 9.4285714
|
|
88800 5.36122e-06 0 7.1886768e-06 6.1335975e-06 8.6566218e-06 9.4285714
|
|
88900 4.9662584e-06 0 7.2896286e-06 6.1156834e-06 8.7588271e-06 9.4285714
|
|
89000 5.0244565e-06 0 7.2730496e-06 6.083749e-06 8.7659659e-06 9.4285714
|
|
89100 5.2140172e-06 0 7.1617638e-06 6.0498839e-06 8.7631514e-06 9.4285714
|
|
89200 5.4241028e-06 0 7.0779466e-06 6.0064798e-06 8.7654482e-06 9.4285714
|
|
89300 5.354843e-06 0 7.0385405e-06 5.9746409e-06 8.8526601e-06 9.4285714
|
|
89400 4.9583346e-06 0 6.9725874e-06 5.9883731e-06 8.8784101e-06 9.4285714
|
|
89500 4.7804845e-06 0 6.8896169e-06 6.0555358e-06 8.7411283e-06 9.4285714
|
|
89600 4.5353969e-06 0 6.8441433e-06 6.1441445e-06 8.5998496e-06 9.4285714
|
|
89700 4.3528727e-06 0 6.9096594e-06 6.2696259e-06 8.4806368e-06 9.4285714
|
|
89800 4.0677397e-06 0 7.0681849e-06 6.3600745e-06 8.3821485e-06 9.4285714
|
|
89900 3.4743886e-06 0 7.208934e-06 6.2417154e-06 8.2590362e-06 9.4285714
|
|
90000 2.9448035e-06 0 7.2648444e-06 6.1025056e-06 8.1567217e-06 9.4285714
|
|
90100 2.8584378e-06 0 7.2361844e-06 6.0292519e-06 8.1323675e-06 9.4285714
|
|
90200 3.0154097e-06 0 7.1912833e-06 5.9880227e-06 8.1509776e-06 9.4285714
|
|
90300 3.0998012e-06 0 7.1621354e-06 5.9387681e-06 8.1447795e-06 9.4285714
|
|
90400 3.0622205e-06 0 7.1346468e-06 5.8551087e-06 8.0849875e-06 9.4285714
|
|
90500 2.8987354e-06 0 7.0808755e-06 5.7480505e-06 8.0655448e-06 9.4285714
|
|
90600 2.6710434e-06 0 7.0205199e-06 5.7165534e-06 8.0846444e-06 9.4285714
|
|
90700 2.4095074e-06 0 6.9439805e-06 5.7493599e-06 8.0259105e-06 9.4285714
|
|
90800 2.202904e-06 0 6.9317463e-06 5.8100449e-06 7.9027214e-06 9.4285714
|
|
90900 2.3181295e-06 0 7.0034101e-06 5.8778489e-06 7.7654197e-06 9.4285714
|
|
91000 2.3141951e-06 0 7.0766754e-06 5.9435646e-06 7.6679494e-06 9.4285714
|
|
91100 2.0683071e-06 0 7.0355929e-06 5.9830977e-06 7.5547272e-06 9.4285714
|
|
91200 1.8857219e-06 0 6.886975e-06 5.9803391e-06 7.3843659e-06 9.4285714
|
|
91300 1.8327584e-06 0 6.7232199e-06 5.8972482e-06 7.172749e-06 9.4285714
|
|
91400 1.804747e-06 0 6.6658239e-06 5.7775933e-06 6.9879557e-06 9.4285714
|
|
91500 1.6349771e-06 0 6.6744755e-06 5.6582742e-06 6.8615206e-06 9.4285714
|
|
91600 1.5216476e-06 0 6.6865456e-06 5.5795361e-06 6.7883528e-06 9.4285714
|
|
91700 1.6141413e-06 0 6.68539e-06 5.5586295e-06 6.7422583e-06 9.4285714
|
|
91800 1.6435107e-06 0 6.6317895e-06 5.6102143e-06 6.7060043e-06 9.4285714
|
|
91900 1.5649292e-06 0 6.5474777e-06 5.6787362e-06 6.6783459e-06 9.4285714
|
|
92000 1.5598003e-06 0 6.4984086e-06 5.7448839e-06 6.6563568e-06 9.4285714
|
|
92100 1.5645521e-06 0 6.502615e-06 5.7854556e-06 6.6299693e-06 9.4285714
|
|
92200 1.5384794e-06 0 6.5324855e-06 5.791917e-06 6.5998087e-06 9.4285714
|
|
92300 1.5428705e-06 0 6.5828146e-06 5.7573607e-06 6.564701e-06 9.4285714
|
|
92400 1.5481835e-06 0 6.6310796e-06 5.6780865e-06 6.551415e-06 9.4285714
|
|
92500 1.5193765e-06 0 6.6560684e-06 5.5916813e-06 6.568409e-06 9.4285714
|
|
92600 1.4779648e-06 0 6.6374647e-06 5.5138194e-06 6.605645e-06 9.4285714
|
|
92700 1.4401385e-06 0 6.5783557e-06 5.466179e-06 6.6343577e-06 9.4285714
|
|
92800 1.4263884e-06 0 6.5032532e-06 5.4548714e-06 6.6667781e-06 9.4285714
|
|
92900 1.4318392e-06 0 6.4100939e-06 5.475169e-06 6.7074201e-06 9.4285714
|
|
93000 1.4336111e-06 0 6.3386325e-06 5.5075916e-06 6.7333938e-06 9.4285714
|
|
93100 1.4541758e-06 0 6.3430387e-06 5.5366002e-06 6.7522163e-06 9.4285714
|
|
93200 1.4657669e-06 0 6.4329416e-06 5.581062e-06 6.8176723e-06 9.4285714
|
|
93300 1.4040886e-06 0 6.5434258e-06 5.6428482e-06 6.9238384e-06 9.4285714
|
|
93400 1.2988064e-06 0 6.6210628e-06 5.7043118e-06 7.0589134e-06 9.4285714
|
|
93500 1.2005872e-06 0 6.6510605e-06 5.7583138e-06 7.1470838e-06 9.4285714
|
|
93600 1.1148329e-06 0 6.6739621e-06 5.8031724e-06 7.198744e-06 9.4285714
|
|
93700 1.0710007e-06 0 6.7180944e-06 5.8357751e-06 7.2627754e-06 9.4285714
|
|
93800 1.0923979e-06 0 6.7838026e-06 5.857069e-06 7.3553254e-06 9.4285714
|
|
93900 1.1070785e-06 0 6.8474162e-06 5.8724205e-06 7.4260353e-06 9.4285714
|
|
94000 1.0836182e-06 0 6.9184593e-06 5.9063218e-06 7.4593908e-06 9.4285714
|
|
94100 1.0712532e-06 0 6.9659007e-06 5.9417663e-06 7.4976223e-06 9.4285714
|
|
94200 1.1089242e-06 0 6.9714436e-06 5.970624e-06 7.55674e-06 9.4285714
|
|
94300 1.1709624e-06 0 6.9375714e-06 5.9802014e-06 7.6084264e-06 9.4285714
|
|
94400 1.1698851e-06 0 6.8899943e-06 5.96701e-06 7.6232022e-06 9.4285714
|
|
94500 1.1331311e-06 0 6.8607818e-06 5.9576831e-06 7.6330828e-06 9.4285714
|
|
94600 1.1611176e-06 0 6.8775071e-06 5.9659895e-06 7.6539239e-06 9.4285714
|
|
94700 1.2014763e-06 0 6.9225704e-06 5.978896e-06 7.6602657e-06 9.4285714
|
|
94800 1.1833928e-06 0 6.9903173e-06 5.9981741e-06 7.6474584e-06 9.4285714
|
|
94900 1.1648449e-06 0 7.0650539e-06 6.0150496e-06 7.633387e-06 9.4285714
|
|
95000 1.1252279e-06 0 7.1072978e-06 6.0184786e-06 7.6094493e-06 9.4285714
|
|
95100 1.0516851e-06 0 7.1142631e-06 6.0065025e-06 7.5761571e-06 9.4285714
|
|
95200 1.0245214e-06 0 7.1018948e-06 5.993948e-06 7.5486922e-06 9.4285714
|
|
95300 1.0235812e-06 0 7.0867307e-06 6.0211446e-06 7.52964e-06 9.4285714
|
|
95400 9.6956254e-07 0 7.0870353e-06 6.072303e-06 7.5090138e-06 9.4285714
|
|
95500 8.9262312e-07 0 7.0987772e-06 6.1168082e-06 7.5033557e-06 9.4285714
|
|
95600 8.6064987e-07 0 7.1067297e-06 6.1317068e-06 7.4962696e-06 9.4285714
|
|
95700 8.7096432e-07 0 7.0919507e-06 6.1268237e-06 7.4461295e-06 9.4285714
|
|
95800 8.5278957e-07 0 7.0664924e-06 6.1151121e-06 7.3946799e-06 9.4285714
|
|
95900 7.9717781e-07 0 7.0485109e-06 6.0993542e-06 7.3743405e-06 9.4285714
|
|
96000 7.7875968e-07 0 7.0534076e-06 6.0721804e-06 7.38935e-06 9.4285714
|
|
96100 7.8525813e-07 0 7.0843748e-06 6.0420863e-06 7.4393684e-06 9.4285714
|
|
96200 7.7518366e-07 0 7.1238098e-06 6.028226e-06 7.5045929e-06 9.4285714
|
|
96300 7.6015915e-07 0 7.1481733e-06 6.0364027e-06 7.5368435e-06 9.4285714
|
|
96400 7.4067407e-07 0 7.1459565e-06 6.041338e-06 7.4989132e-06 9.4285714
|
|
96500 7.0061605e-07 0 7.1268071e-06 6.029068e-06 7.4151813e-06 9.4285714
|
|
96600 6.6164038e-07 0 7.098925e-06 6.0009667e-06 7.3139003e-06 9.4285714
|
|
96700 6.5255615e-07 0 7.0627067e-06 5.9576708e-06 7.2100844e-06 9.4285714
|
|
96800 6.5992528e-07 0 7.023092e-06 5.8964071e-06 7.1287006e-06 9.4285714
|
|
96900 6.618124e-07 0 6.9850613e-06 5.8360203e-06 7.0798167e-06 9.4285714
|
|
97000 6.7139818e-07 0 6.9588277e-06 5.8062928e-06 7.0552706e-06 9.4285714
|
|
97100 6.8703272e-07 0 6.9537175e-06 5.8222057e-06 7.0414456e-06 9.4285714
|
|
97200 6.9368757e-07 0 6.9628009e-06 5.8702813e-06 7.0384753e-06 9.4285714
|
|
97300 6.9652913e-07 0 6.9734824e-06 5.9290926e-06 7.0544858e-06 9.4285714
|
|
97400 6.9671901e-07 0 6.9846061e-06 6.0012529e-06 7.083092e-06 9.4285714
|
|
97500 6.891306e-07 0 6.9869142e-06 6.0395379e-06 7.0939696e-06 9.4285714
|
|
97600 6.76426e-07 0 6.9788679e-06 6.0215323e-06 7.0606545e-06 9.4285714
|
|
97700 6.5763751e-07 0 6.9653816e-06 5.9723094e-06 7.0096441e-06 9.4285714
|
|
97800 6.4854556e-07 0 6.9554426e-06 5.9303617e-06 6.9747745e-06 9.4285714
|
|
97900 6.5336861e-07 0 6.9405484e-06 5.9124736e-06 6.9578336e-06 9.4285714
|
|
98000 6.6394525e-07 0 6.9149722e-06 5.9089903e-06 6.9531064e-06 9.4285714
|
|
98100 6.8885885e-07 0 6.8891311e-06 5.9064849e-06 6.9546779e-06 9.4285714
|
|
98200 7.2201864e-07 0 6.8704207e-06 5.8899045e-06 6.9512899e-06 9.4285714
|
|
98300 7.3816538e-07 0 6.8523223e-06 5.8601846e-06 6.9459414e-06 9.4285714
|
|
98400 7.3631403e-07 0 6.8416192e-06 5.8365194e-06 6.9566027e-06 9.4285714
|
|
98500 7.2568853e-07 0 6.8359315e-06 5.8202579e-06 6.9826678e-06 9.4285714
|
|
98600 7.0490905e-07 0 6.8305302e-06 5.8023655e-06 7.0037387e-06 9.4285714
|
|
98700 6.8484202e-07 0 6.8328514e-06 5.7856688e-06 7.0152903e-06 9.4285714
|
|
98800 6.6994522e-07 0 6.8665586e-06 5.776709e-06 7.0248186e-06 9.4285714
|
|
98900 6.2867752e-07 0 6.922678e-06 5.7832988e-06 7.0496494e-06 9.4285714
|
|
99000 5.6999626e-07 0 6.9604759e-06 5.803298e-06 7.0910089e-06 9.4285714
|
|
99100 5.2675078e-07 0 6.9689516e-06 5.8313501e-06 7.1326482e-06 9.4285714
|
|
99200 4.9993032e-07 0 6.9639452e-06 5.8639097e-06 7.1679106e-06 9.4285714
|
|
99300 4.8034362e-07 0 6.9673566e-06 5.8886473e-06 7.2061899e-06 9.4285714
|
|
99400 4.633455e-07 0 6.9801545e-06 5.9075721e-06 7.2565116e-06 9.4285714
|
|
99500 4.423417e-07 0 6.9834282e-06 5.9253367e-06 7.3084834e-06 9.4285714
|
|
99600 4.2336865e-07 0 6.967599e-06 5.9390331e-06 7.3503483e-06 9.4285714
|
|
99700 4.0950396e-07 0 6.9366188e-06 5.9452518e-06 7.3763135e-06 9.4285714
|
|
99800 3.8946719e-07 0 6.9087461e-06 5.9409744e-06 7.3965059e-06 9.4285714
|
|
99900 3.5789226e-07 0 6.9005219e-06 5.9283255e-06 7.4220159e-06 9.4285714
|
|
100000 3.23165e-07 0 6.8942094e-06 5.9113196e-06 7.4570026e-06 9.4285714
|
|
Loop time of 178.804 on 4 procs for 100000 steps with 2520 atoms
|
|
|
|
Performance: 2416052.451 tau/day, 559.271 timesteps/s
|
|
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.068905 | 1.0142 | 3.632 | 150.2 | 0.57
|
|
Bond | 2.4179 | 45.255 | 152.45 | 922.4 | 25.31
|
|
Neigh | 2.7318 | 2.7504 | 2.7587 | 0.7 | 1.54
|
|
Comm | 2.2428 | 62.076 | 153.59 | 708.9 | 34.72
|
|
Output | 0.14703 | 1.3253 | 2.7063 | 102.7 | 0.74
|
|
Modify | 0.66661 | 4.887 | 15.428 | 276.1 | 2.73
|
|
Other | | 61.5 | | | 34.39
|
|
|
|
Nlocal: 630 ave 2513 max 0 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
|
Nghost: 39.25 ave 150 max 0 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
|
Neighs: 2458 ave 9821 max 0 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 9832
|
|
Ave neighs/atom = 3.9015873
|
|
Ave special neighs/atom = 36.31746
|
|
Neighbor list builds = 5178
|
|
Dangerous builds = 314
|
|
Total wall time: 0:02:58
|