forked from lijiext/lammps
424 lines
24 KiB
Groff
424 lines
24 KiB
Groff
LAMMPS (13 Oct 2016)
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# sample LAMMPS input script for viscosity of 2d LJ liquid
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# Green-Kubo method via fix ave/correlate
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# settings
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variable x equal 20
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variable y equal 20
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variable rho equal 0.6
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variable t equal 1.0
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variable rc equal 2.5
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variable p equal 400 # correlation length
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variable s equal 5 # sample interval
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variable d equal $p*$s # dump interval
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variable d equal 400*$s
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variable d equal 400*5
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# problem setup
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units lj
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dimension 2
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atom_style atomic
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neigh_modify delay 0 every 1
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lattice sq2 ${rho}
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lattice sq2 0.6
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Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
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region simbox block 0 $x 0 $y -0.1 0.1
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region simbox block 0 20 0 $y -0.1 0.1
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region simbox block 0 20 0 20 -0.1 0.1
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create_box 1 simbox
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Created orthogonal box = (0 0 -0.182574) to (36.5148 36.5148 0.182574)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 800 atoms
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pair_style lj/cut ${rc}
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pair_style lj/cut 2.5
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pair_coeff * * 1 1
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mass * 1.0
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velocity all create $t 97287
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velocity all create 1 97287
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# equilibration run
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fix 1 all nve
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fix 2 all langevin $t $t 0.1 498094
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fix 2 all langevin 1 $t 0.1 498094
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fix 2 all langevin 1 1 0.1 498094
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fix 3 all enforce2d
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thermo $d
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thermo 2000
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run 10000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4 -> bins = 27 27 1
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Memory usage per processor = 2.47956 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 -1.56492 0 -0.56617 -1.535262
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2000 1.0164992 -1.6006146 0 -0.58538603 0.88642098
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4000 1.0955206 -1.6156387 0 -0.52148756 0.94410568
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6000 1.0384014 -1.6029223 0 -0.5658189 0.82862123
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8000 1.0035814 -1.5749989 0 -0.57267191 1.1514978
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10000 1.0149864 -1.5834783 0 -0.56976064 0.94535991
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Loop time of 1.68923 on 1 procs for 10000 steps with 800 atoms
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Performance: 2557381.154 tau/day, 5919.864 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.93939 | 0.93939 | 0.93939 | 0.0 | 55.61
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Neigh | 0.22535 | 0.22535 | 0.22535 | 0.0 | 13.34
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Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 1.67
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Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00
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Modify | 0.44989 | 0.44989 | 0.44989 | 0.0 | 26.63
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Other | | 0.0463 | | | 2.74
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 262 ave 262 max 262 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5587 ave 5587 max 5587 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5587
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Ave neighs/atom = 6.98375
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Neighbor list builds = 1101
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Dangerous builds = 0
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velocity all scale $t
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velocity all scale 1
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unfix 2
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# Green-Kubo viscosity calculation
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reset_timestep 0
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# Define distinct components of symmetric traceless stress tensor
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variable pxy equal pxy
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variable pxx equal pxx-press
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fix SS all ave/correlate $s $p $d v_pxy v_pxx type auto file profile.gk.2d ave running
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fix SS all ave/correlate 5 $p $d v_pxy v_pxx type auto file profile.gk.2d ave running
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fix SS all ave/correlate 5 400 $d v_pxy v_pxx type auto file profile.gk.2d ave running
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fix SS all ave/correlate 5 400 2000 v_pxy v_pxx type auto file profile.gk.2d ave running
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# Diagonal components of SS are larger by factor 2-2/d,
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# which is 4/3 for d=3, but 1 for d=2.
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# See Daivis and Evans, J.Chem.Phys, 100, 541-547 (1994)
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variable scale equal 1.0/$t*vol*$s*dt
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variable scale equal 1.0/1*vol*$s*dt
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variable scale equal 1.0/1*vol*5*dt
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variable diagfac equal 2-2/2
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variable vxy equal trap(f_SS[3])*${scale}
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variable vxy equal trap(f_SS[3])*33.3333333333333
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variable vxx equal trap(f_SS[4])*${scale}/${diagfac}
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variable vxx equal trap(f_SS[4])*33.3333333333333/${diagfac}
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variable vxx equal trap(f_SS[4])*33.3333333333333/1
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thermo_style custom step temp press pxy v_vxy v_vxx
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run 500000
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Memory usage per processor = 2.47956 Mbytes
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Step Temp Press Pxy v_vxy v_vxx
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0 1 0.93637929 0.013123478 0.0028704278 3.6139711e-05
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2000 0.99103273 0.96182762 0.032871709 1.0973353 1.7302859
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4000 1.0416298 0.9238985 0.02532039 -0.51174928 1.3585307
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6000 1.0033402 1.049074 0.056300627 -0.52973835 2.1985256
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8000 1.0003681 1.1886635 0.019361031 -0.2525203 1.5354203
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10000 1.0195921 0.9009639 -0.075997173 0.77178738 1.9426534
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12000 1.0026283 0.90425907 -0.10655349 0.59485093 1.4709129
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14000 1.0062891 1.120094 0.078261625 1.3430022 1.4154697
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16000 0.97921785 1.056538 -0.27861922 1.1095264 1.2162698
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18000 1.012419 1.0278053 0.022229371 1.7339307 1.1123441
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20000 1.0117709 0.97722275 0.0075466982 1.7749122 1.0704588
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22000 1.0008808 1.0572608 0.087832931 1.6516858 1.0614696
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24000 1.0002975 1.0118667 -0.068081725 1.4708723 1.0635481
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26000 0.98509665 1.1898824 0.21810836 1.5759129 1.101463
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28000 0.9891689 1.1456688 0.12141752 1.7952721 1.1441876
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30000 1.0071582 0.96554132 0.017641823 1.5696844 1.207463
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32000 1.0076807 1.1047186 0.044265263 1.6946819 1.0605558
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34000 0.95874174 1.362955 -0.14025695 1.7962468 1.0166685
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36000 0.99528173 1.0970028 -0.016714523 1.6378502 1.0580616
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38000 1.0124371 0.99493986 -0.041410673 1.5728087 1.0689583
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40000 1.0141237 0.98549019 0.047454345 1.5733219 1.0153622
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42000 1.0274867 0.93801507 0.089635945 1.5765417 0.99165386
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44000 0.98700259 0.94306661 -0.045695708 1.7023399 0.99608779
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46000 1.0080948 1.0304791 -0.0046135743 1.738355 0.87443113
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48000 0.97227783 1.1829894 0.042219544 1.6953772 0.82755164
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50000 0.99046716 1.0095618 0.018697031 1.6358006 0.79907178
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52000 1.0129697 0.88794241 -0.045990748 1.6257284 0.8693729
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54000 1.0013276 1.0246693 0.012464296 1.711089 0.85652021
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56000 1.0385716 0.75426191 -0.04775685 1.6576515 0.80114077
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58000 1.0107757 1.0239619 0.029529278 1.62731 1.01175
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60000 1.0177033 0.94723439 -0.16871762 1.6492387 1.3267438
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62000 1.0210737 1.0225179 0.079638703 1.5703895 1.3460163
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64000 1.0106132 1.0188777 0.02699431 1.5335146 1.3032641
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66000 0.98531307 1.1224354 -0.0069578014 1.6159073 1.2791611
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68000 0.99450728 1.3016366 0.056607824 1.560555 1.2757996
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70000 0.98874589 1.0724556 -0.022405835 1.5275425 1.2439185
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72000 1.0108814 0.92375729 -0.12669224 1.5118684 1.2223259
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74000 1.0098348 1.0635024 -0.12956833 1.4818607 1.2161456
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76000 1.0089021 0.98626851 -0.20311631 1.4768989 1.2153601
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78000 1.002405 1.008097 -0.089615503 1.4499417 1.1460696
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80000 1.0266582 1.0493411 0.16631226 1.4254227 1.1765198
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82000 1.01242 0.81710829 0.18713063 1.3872432 1.1213607
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84000 1.0262474 1.1125949 -0.0012088503 1.464111 1.1215723
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86000 0.99599827 1.0337621 -0.0056500173 1.4658272 1.1000357
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88000 0.98713531 1.0665747 -0.10237303 1.5900602 1.0774497
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90000 1.0156011 0.96906164 0.13894564 1.5880395 1.1005107
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92000 1.0306883 0.78929887 0.0089544803 1.5445295 1.1172449
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94000 0.98455669 1.1917323 0.025629181 1.4984833 1.1347838
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96000 0.99528576 1.1055136 0.020277014 1.4904339 1.0982899
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98000 1.0504589 0.99135546 -0.051989636 1.455444 1.0661495
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100000 0.98210335 1.0867432 0.091525725 1.4218731 1.0813261
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102000 1.0316494 1.1350259 0.072311903 1.3978862 1.0946066
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104000 1.0292338 0.83829357 -0.04098328 1.3809297 1.1853511
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106000 0.98153521 1.0653974 -4.3227008e-05 1.3544205 1.2098378
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108000 1.0074159 1.0048635 0.1947269 1.3858614 1.2974418
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110000 1.0007684 1.1603181 0.13820163 1.3549744 1.3665589
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112000 0.98637814 1.0037644 0.049907343 1.3424521 1.3434275
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114000 0.99310586 1.0896413 -0.079352378 1.3189065 1.3424599
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116000 0.98829858 0.87861443 0.05118496 1.3323643 1.2973572
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118000 1.01049 0.96002545 -0.12320659 1.3042553 1.3143529
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120000 1.0218378 0.89637436 0.02750584 1.2880273 1.4129925
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122000 1.0263547 0.95854694 0.0034110405 1.2998558 1.4125761
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124000 0.9899202 1.0492908 -0.13855042 1.2885462 1.4024599
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126000 0.98192121 1.1372352 0.16313842 1.2742073 1.3858109
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128000 1.002862 0.97650147 0.048928455 1.3089319 1.4032307
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130000 0.99785761 0.93146735 0.026478401 1.2798809 1.4133812
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132000 0.98956541 0.96523389 -0.10052306 1.2753991 1.4194387
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134000 1.0019397 1.0447894 0.13871691 1.2573725 1.4193379
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136000 1.0321449 1.1072168 -0.15369414 1.2214357 1.4798406
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138000 1.0239483 0.82920716 -0.011872404 1.1990447 1.4537855
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140000 1.0082907 1.0012771 0.027192581 1.2017711 1.488733
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142000 1.0007865 1.0399048 -0.096251148 1.2255281 1.4836706
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144000 1.0001664 1.0071962 -0.083449668 1.188732 1.4747949
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146000 1.0202238 1.0702284 -0.063595518 1.1747017 1.457276
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148000 1.0248683 1.0227875 0.069198975 1.1641817 1.4482984
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150000 1.0127614 0.80897516 0.0044443031 1.1486331 1.4389959
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152000 1.0028044 1.0857002 -0.059930891 1.1448366 1.4107488
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154000 1.0149836 0.82631625 0.085962962 1.1469054 1.3899228
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156000 0.99818966 1.035248 -0.029178797 1.1381571 1.380388
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158000 1.0023756 0.94465038 -0.056571392 1.1308549 1.3564606
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160000 0.99847665 1.0656894 -0.022026678 1.1397154 1.4343558
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162000 0.98084763 1.2446958 0.097934009 1.1180528 1.3973883
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164000 0.98358665 1.1626742 -0.010830507 1.1042107 1.3740411
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166000 1.0176133 0.91335665 0.054966014 1.1205556 1.3965323
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168000 1.0252828 1.0562376 0.025372153 1.1392262 1.4162518
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170000 1.0429701 0.78042973 -0.088860018 1.1624209 1.4180095
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172000 1.0167826 0.93307169 -0.0028786839 1.1482597 1.4102599
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174000 1.0067129 0.93660255 0.13405338 1.1765833 1.3906822
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176000 1.0142368 1.1376546 -0.039887725 1.1490071 1.3803357
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178000 1.0337679 0.88782002 -0.013087286 1.1537575 1.4217567
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180000 0.96700375 1.2700192 -0.17359042 1.1782075 1.4515137
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182000 1.0128669 1.0325786 -0.11340517 1.1601019 1.4525292
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184000 1.0016786 1.2423822 -0.04019647 1.1535732 1.4506038
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186000 1.0068219 0.91016442 0.12827957 1.140122 1.4814336
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188000 1.0111052 0.84190116 0.11675343 1.1385292 1.4872393
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190000 1.0428535 0.84579508 0.074521906 1.126706 1.5039655
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192000 0.98196941 1.1089098 0.10878744 1.1159363 1.4826447
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194000 1.0060461 1.0637631 0.0094883212 1.1126571 1.4825394
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196000 1.009729 1.0375371 0.001016821 1.104084 1.4675566
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198000 1.0130466 0.94423285 -0.065299989 1.0985735 1.4613693
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200000 0.99556457 1.0479236 -0.078093695 1.087735 1.4629234
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202000 1.0024053 1.0110919 -0.011771169 1.0789047 1.4423084
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204000 1.0487373 0.96913936 0.092389554 1.0752111 1.4428081
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206000 1.0040089 0.87055365 -0.0029267837 1.0892902 1.4295861
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208000 0.98635833 1.1193994 0.043854107 1.0935635 1.4288422
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210000 0.99172336 1.0945983 -0.047827928 1.0845738 1.4610522
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212000 0.99572889 1.1375524 -0.19281467 1.0820934 1.4492165
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214000 1.0146878 0.93324057 0.023347328 1.0666754 1.4359126
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216000 0.99707471 0.96782693 0.083402848 1.0567355 1.4261272
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218000 1.0072021 0.8155869 -0.094678429 1.0397772 1.4363021
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220000 0.99829642 1.0862336 -0.057344135 1.0264114 1.4261186
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222000 1.0214364 1.0020523 -0.081278441 1.0259496 1.4104525
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224000 1.0007703 1.1398771 -0.014848249 1.0383859 1.4298639
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226000 1.0160887 0.97725713 -0.061995296 1.0437407 1.4241759
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228000 1.0094934 1.040651 0.0079530479 1.0393089 1.4155728
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230000 0.98902579 1.050377 -0.02091325 1.0338013 1.4183238
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232000 0.98365162 1.1795485 0.007265917 1.023983 1.42409
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234000 0.98804235 0.99142023 -0.14096873 1.0094423 1.4122007
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236000 1.0111715 1.0365441 0.03705863 0.9986353 1.3994269
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238000 1.028486 0.77859138 0.03686834 0.99615802 1.4123065
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240000 1.0048364 1.0507628 0.177815 0.98769158 1.4053338
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242000 1.0612408 0.80528323 -0.065846556 0.96795821 1.3983254
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244000 0.99451698 0.90507771 0.0090582429 0.95858362 1.3911554
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246000 1.0215777 0.88605366 -0.033084099 0.94891089 1.3837671
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248000 1.0346251 1.0266325 0.042180226 0.94589414 1.3805736
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250000 0.97725995 0.99997539 0.046921107 0.9413025 1.4054541
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252000 1.0045133 1.2089315 -0.20100537 0.93463731 1.3855538
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254000 1.0396556 0.8806146 0.16822159 0.92217148 1.3836271
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256000 0.99769832 1.0692142 0.03603972 0.90825537 1.37561
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258000 0.97543457 1.0623702 0.076387425 0.89703273 1.3792596
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260000 0.99005919 1.0412698 -0.19142244 0.8920687 1.3587022
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262000 1.0014908 1.0353971 0.10763251 0.88126218 1.346977
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264000 1.0392437 1.0236348 -0.19905313 0.87431966 1.3383363
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266000 1.0110595 0.943378 -0.055766989 0.86561643 1.3383356
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268000 1.0155932 0.84263415 -0.046929409 0.87912277 1.3349971
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270000 1.060652 0.75643153 -0.10294749 0.87236853 1.3457342
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272000 1.0069743 0.97553062 0.029040039 0.84867311 1.3119881
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274000 1.0463214 0.67594148 -0.0069642173 0.83557725 1.3142664
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276000 1.0042636 0.98929276 -0.12449786 0.834825 1.3009674
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278000 0.97917004 1.1268906 -0.078323442 0.84264211 1.302196
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280000 1.0082531 1.0527782 -0.036059017 0.83666146 1.3290452
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282000 1.0154843 0.92086705 -0.068530775 0.83838607 1.3283441
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284000 1.0098619 1.036216 0.037750753 0.83579051 1.3263873
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286000 1.0066095 0.98446812 0.02654871 0.82548297 1.3204648
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288000 1.0108484 0.9938665 0.0014634473 0.8212407 1.3432121
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290000 1.0084713 0.97267996 -0.16071115 0.81647241 1.3116145
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292000 1.0056589 0.84166635 0.11872697 0.80604569 1.2982472
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294000 1.0209933 0.9891441 -0.08837825 0.7987701 1.2971225
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296000 0.99782768 1.0931691 0.03252435 0.7933436 1.3227693
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298000 0.97158829 1.0587163 -0.020509263 0.78826707 1.3403092
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300000 0.99635509 1.0508706 -0.13999572 0.80661653 1.3636672
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302000 1.0244367 0.98051456 0.078987418 0.79690906 1.3579957
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304000 1.0164691 0.92957417 -0.052090111 0.78111523 1.3494573
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306000 0.99640652 1.0046382 -0.17696034 0.78527471 1.3388528
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308000 0.99001053 1.0661668 -0.040494857 0.78802705 1.3391576
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310000 1.0176688 0.88160706 -0.16255132 0.77827469 1.328968
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312000 1.0030797 1.1056347 0.2012843 0.77588955 1.3216876
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314000 1.0135412 0.89411346 0.14573277 0.76605153 1.3369024
|
|
316000 1.0289246 0.95183363 -0.13790235 0.76142201 1.3264365
|
|
318000 1.0272076 1.0546778 -0.15570037 0.7550118 1.319986
|
|
320000 1.0233555 0.69600824 -0.051301259 0.75973858 1.316099
|
|
322000 1.0276771 1.006656 -0.037166444 0.77429945 1.3244899
|
|
324000 1.0009085 1.1030988 -0.045003287 0.77270822 1.3241261
|
|
326000 0.99820481 0.96157265 0.0051561382 0.77066804 1.313479
|
|
328000 1.0034746 0.9828709 0.04098644 0.77299241 1.3168281
|
|
330000 0.9855772 1.2748992 0.216881 0.76442667 1.3495639
|
|
332000 0.9965209 1.1130749 0.090747874 0.75969604 1.3482028
|
|
334000 1.035755 0.88167554 0.02819393 0.75757808 1.3424486
|
|
336000 0.99996774 1.0190301 0.063460214 0.75227901 1.3506673
|
|
338000 0.99767487 1.0766267 0.17431208 0.84059427 1.3246922
|
|
340000 1.0253142 0.95542815 -0.057965391 0.83723497 1.3293585
|
|
342000 1.0068098 0.97259996 0.10715327 0.83750839 1.326108
|
|
344000 0.99340991 1.0870946 -0.068506912 0.82881344 1.3279886
|
|
346000 1.0120696 1.0131809 -0.053688663 0.83810272 1.3174796
|
|
348000 1.0309753 0.89960386 -0.060363095 0.82821889 1.3105855
|
|
350000 1.0037776 1.0091603 0.02135905 0.82421593 1.3062743
|
|
352000 0.98591728 1.1377659 -0.083236455 0.82154361 1.3039211
|
|
354000 1.0080397 0.80849869 0.00928565 0.8133737 1.2966239
|
|
356000 1.0580451 0.75557573 -0.072592855 0.80584322 1.2906508
|
|
358000 1.030585 1.0380857 -0.080811662 0.8014706 1.2924957
|
|
360000 1.0095237 1.054976 -0.16712924 0.80086617 1.2972352
|
|
362000 1.0310879 0.84077595 0.080477352 0.79545805 1.2769439
|
|
364000 1.0000238 1.1775906 0.0031139552 0.79173356 1.2839778
|
|
366000 1.0190616 0.92848622 -0.046387272 0.79173254 1.3032921
|
|
368000 1.0089574 0.88967276 0.084507509 0.81055496 1.3028473
|
|
370000 0.98626285 1.0389475 0.15747394 0.81689831 1.2919537
|
|
372000 1.0179928 0.95338149 -0.079240909 0.80533945 1.2877439
|
|
374000 1.0036723 0.91169472 0.038159086 0.80466471 1.2811106
|
|
376000 1.0059869 0.90711389 -0.093438168 0.80486392 1.27755
|
|
378000 1.0376167 0.96969013 -0.11849733 0.79690186 1.2849264
|
|
380000 0.98982394 1.1608252 -0.038393364 0.79074513 1.2787152
|
|
382000 0.97137184 0.96619112 -0.034678175 0.79040338 1.2750988
|
|
384000 0.99272978 1.0509393 0.032343038 0.78854414 1.2713176
|
|
386000 1.0100648 0.96303847 -0.0497874 0.78404981 1.2846324
|
|
388000 0.99635597 1.016829 -0.04531565 0.7787559 1.306903
|
|
390000 1.0128857 1.0168535 0.030123764 0.77822522 1.2950826
|
|
392000 1.0414799 0.91612676 0.052204166 0.80240996 1.2882927
|
|
394000 0.98112978 1.0438272 -0.068667673 0.79384032 1.2811558
|
|
396000 0.97787678 1.0131718 -0.033109536 0.79605418 1.2692971
|
|
398000 1.0292431 0.90622851 -0.082576483 0.79540751 1.2680355
|
|
400000 1.0026087 1.0275497 0.087158222 0.79029414 1.2644206
|
|
402000 1.0163706 0.96588365 -0.029125811 0.78663679 1.2595275
|
|
404000 1.0262493 0.79007094 0.0079598958 0.78812507 1.2575526
|
|
406000 0.99487107 0.83977277 0.066596384 0.78322554 1.2506377
|
|
408000 1.0108518 1.1412871 0.041085191 0.78509472 1.2623544
|
|
410000 1.0026966 1.1125145 0.021404009 0.78266826 1.2703102
|
|
412000 1.0027426 1.1445941 0.10077025 0.77085701 1.2849866
|
|
414000 1.0525169 0.6688189 -0.071885452 0.77565161 1.2911903
|
|
416000 0.95514842 1.2198976 -0.020098364 0.76998705 1.2873301
|
|
418000 0.99853286 1.040174 -0.043752958 0.78683106 1.2936501
|
|
420000 0.96432983 1.2000605 0.0284884 0.78718481 1.312678
|
|
422000 1.0110338 0.88925615 -0.0056255993 0.79178119 1.3132659
|
|
424000 1.0077925 1.0625448 0.078586775 0.77982291 1.3031021
|
|
426000 0.98743189 1.0888581 0.12563331 0.77548305 1.2938035
|
|
428000 1.0112301 0.91688673 -0.1605337 0.76902093 1.2909986
|
|
430000 1.0283254 0.83233694 0.047589962 0.76791923 1.2841707
|
|
432000 0.97982409 1.1875522 -0.060520907 0.7726128 1.2775717
|
|
434000 0.9830003 1.2882445 0.026552191 0.77474589 1.2727174
|
|
436000 0.98158695 1.2184202 0.10011832 0.76992849 1.2604393
|
|
438000 1.0174602 0.98983657 -0.26731543 0.77292394 1.2570614
|
|
440000 1.0147922 0.99723521 0.10312258 0.77211658 1.2600691
|
|
442000 1.0185438 0.95378608 0.032898335 0.79194152 1.2533085
|
|
444000 0.97737381 1.2100163 0.022311362 0.78333762 1.2556328
|
|
446000 0.99593648 1.0999746 -0.041825149 0.80441311 1.2459874
|
|
448000 1.0259234 0.90080955 -0.057452702 0.80038521 1.2398877
|
|
450000 0.98873973 1.0019177 -0.14057947 0.79374658 1.2334462
|
|
452000 1.0059102 1.0666545 0.014242262 0.78886902 1.2270249
|
|
454000 0.99943215 1.1353551 0.070613563 0.78877577 1.2211064
|
|
456000 0.99123683 1.1310395 -0.019958521 0.8212975 1.2153723
|
|
458000 0.98476743 1.0628314 -0.024302081 0.84754857 1.2111254
|
|
460000 1.0139076 1.0181222 0.089182002 0.8711683 1.2012356
|
|
462000 1.0113822 1.1739975 -0.10175863 0.87381822 1.2134671
|
|
464000 1.0228404 1.0517714 -0.031783966 0.87936192 1.2110218
|
|
466000 1.0126934 0.96656763 -0.015021156 0.87512117 1.205325
|
|
468000 1.0070377 1.0378727 -0.0077122994 0.87144073 1.210374
|
|
470000 0.99238797 1.0832266 -0.041876018 0.87158524 1.2128182
|
|
472000 1.0169724 0.90761167 -0.12563948 0.87563801 1.2031687
|
|
474000 1.0025279 1.0050948 0.043906331 0.88508792 1.2034718
|
|
476000 0.99536702 0.89444096 0.14592241 0.88559122 1.2006404
|
|
478000 0.98866565 1.1754384 0.048623957 0.88245402 1.2048067
|
|
480000 0.98572668 0.90601784 -0.26268845 0.8766798 1.1959848
|
|
482000 1.014423 0.98209159 0.069121411 0.87638162 1.1900047
|
|
484000 1.0090002 0.9957509 -0.09367221 0.91979312 1.2095237
|
|
486000 0.99962993 1.0977267 -0.15748171 0.91796166 1.1883856
|
|
488000 0.98394002 1.0400853 -0.054203925 0.90840814 1.2065249
|
|
490000 1.0216626 0.95663779 -0.076119485 0.89955072 1.213275
|
|
492000 0.98450357 1.2970783 -0.1684919 0.9028997 1.2128895
|
|
494000 1.022591 0.82845032 -0.10149084 0.90006981 1.2103346
|
|
496000 1.0317595 0.79413446 0.12970065 0.91240504 1.2079784
|
|
498000 1.0375923 1.0063299 0.0090318777 0.91283445 1.209838
|
|
500000 1.009533 0.92939388 0.051496977 0.92195746 1.2070306
|
|
Loop time of 70.8372 on 1 procs for 500000 steps with 800 atoms
|
|
|
|
Performance: 3049246.649 tau/day, 7058.441 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 | 47.562 | 47.562 | 47.562 | 0.0 | 67.14
|
|
Neigh | 12.145 | 12.145 | 12.145 | 0.0 | 17.14
|
|
Comm | 1.5125 | 1.5125 | 1.5125 | 0.0 | 2.14
|
|
Output | 0.004076 | 0.004076 | 0.004076 | 0.0 | 0.01
|
|
Modify | 7.2584 | 7.2584 | 7.2584 | 0.0 | 10.25
|
|
Other | | 2.355 | | | 3.32
|
|
|
|
Nlocal: 800 ave 800 max 800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 271 ave 271 max 271 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 5622 ave 5622 max 5622 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 5622
|
|
Ave neighs/atom = 7.0275
|
|
Neighbor list builds = 59121
|
|
Dangerous builds = 0
|
|
|
|
variable etaxy equal v_vxy
|
|
variable etaxx equal v_vxx
|
|
variable eta equal 0.5*(${etaxy}+${etaxx})
|
|
variable eta equal 0.5*(0.921957460954984+${etaxx})
|
|
variable eta equal 0.5*(0.921957460954984+1.20703060474415)
|
|
print "running average viscosity: ${eta}"
|
|
running average viscosity: 1.06449403284957
|
|
Total wall time: 0:01:12
|