forked from lijiext/lammps
437 lines
28 KiB
Groff
437 lines
28 KiB
Groff
LAMMPS (13 Oct 2016)
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# sample LAMMPS input script for viscosity of 2d LJ liquid
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# Einstein form of Green-Kubo
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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 1.69247 on 1 procs for 10000 steps with 800 atoms
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Performance: 2552489.906 tau/day, 5908.541 timesteps/s
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100.0% 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 | 0.93981 | 0.93981 | 0.93981 | 0.0 | 55.53
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Neigh | 0.22459 | 0.22459 | 0.22459 | 0.0 | 13.27
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Comm | 0.028411 | 0.028411 | 0.028411 | 0.0 | 1.68
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Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00
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Modify | 0.4531 | 0.4531 | 0.4531 | 0.0 | 26.77
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Other | | 0.04649 | | | 2.75
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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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# Einstein 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 avstress all ave/time $s $p $d v_pxy v_pxx ave one file einstein.dat
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fix avstress all ave/time 5 $p $d v_pxy v_pxx ave one file einstein.dat
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fix avstress all ave/time 5 400 $d v_pxy v_pxx ave one file einstein.dat
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fix avstress all ave/time 5 400 2000 v_pxy v_pxx ave one file einstein.dat
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# Diagonal components of SS are larger by factor 2-2/d,
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# which is 4/3 for d=3, but 1 for d=2.
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# See Daivis and Evans, J.Chem.Phys, 100, 541-547 (1994)
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variable scale equal vol/(2.0*$t*dt*$d)
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variable scale equal vol/(2.0*1*dt*$d)
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variable scale equal vol/(2.0*1*dt*2000)
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variable diagfac equal 2-2/2
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variable deltasqxy equal (f_avstress[1]*$d*dt)^2
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variable deltasqxy equal (f_avstress[1]*2000*dt)^2
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variable deltasqxx equal (f_avstress[2]*$d*dt)^2/${diagfac}
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variable deltasqxx equal (f_avstress[2]*2000*dt)^2/${diagfac}
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variable deltasqxx equal (f_avstress[2]*2000*dt)^2/1
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# compute mean square displacements as running averages
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fix avdeltasq all ave/time $d 1 $d v_deltasqxy v_deltasqxx ave running
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fix avdeltasq all ave/time 2000 1 $d v_deltasqxy v_deltasqxx ave running
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fix avdeltasq all ave/time 2000 1 2000 v_deltasqxy v_deltasqxx ave running
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# convert to viscosities
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variable vxy equal f_avdeltasq[1]*${scale}
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variable vxy equal f_avdeltasq[1]*66.6666666666667
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variable vxx equal f_avdeltasq[2]*${scale}
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variable vxx equal f_avdeltasq[2]*66.6666666666667
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thermo_style custom step temp pe 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 PotEng Press Pxy v_vxy v_vxx
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0 1 -1.5834783 0.93637929 0.013123478 0 0
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2000 0.99103273 -1.5739065 0.96182762 0.032871709 0.41926791 0.38581032
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4000 1.0416298 -1.6251611 0.9238985 0.02532039 0.35795442 0.29928221
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6000 1.0033402 -1.5867776 1.049074 0.056300627 0.29372872 1.5092739
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8000 1.0003681 -1.5843096 1.1886635 0.019361031 0.48384709 1.8517115
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10000 1.0195921 -1.6022966 0.9009639 -0.075997173 0.67256908 1.5843784
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12000 1.0026283 -1.5853941 0.90425907 -0.10655349 0.60161687 1.3594007
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14000 1.0062891 -1.5897213 1.120094 0.078261625 0.97450451 1.2282067
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16000 0.97921785 -1.5613249 1.056538 -0.27861922 0.87752053 1.1451558
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18000 1.012419 -1.5961271 1.0278053 0.022229371 1.5009689 1.0422023
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20000 1.0117709 -1.5948272 0.97722275 0.0075466982 1.3698953 0.99945232
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22000 1.0008808 -1.5833286 1.0572608 0.087832931 1.3110237 0.93493793
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24000 1.0002975 -1.5837822 1.0118667 -0.068081725 1.2215237 0.93661445
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26000 0.98509665 -1.5675621 1.1898824 0.21810836 1.3153554 0.87730504
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28000 0.9891689 -1.5722635 1.1456688 0.12141752 1.490948 0.90642777
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30000 1.0071582 -1.5908732 0.96554132 0.017641823 1.454491 0.95707045
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32000 1.0076807 -1.5909133 1.1047186 0.044265263 1.4451215 0.9167669
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34000 0.95874174 -1.54087 1.362955 -0.14025695 1.4687664 0.89946229
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36000 0.99528173 -1.5791377 1.0970028 -0.016714523 1.4188568 0.88993465
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38000 1.0124371 -1.5952165 0.99493986 -0.041410673 1.3575213 0.94345659
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40000 1.0141237 -1.5974959 0.98549019 0.047454345 1.3425092 0.89871657
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42000 1.0274867 -1.6103177 0.93801507 0.089635945 1.2942122 0.86538125
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44000 0.98700259 -1.5693265 0.94306661 -0.045695708 1.3728992 0.93162122
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46000 1.0080948 -1.591735 1.0304791 -0.0046135743 1.3174697 0.89594482
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48000 0.97227783 -1.5551815 1.1829894 0.042219544 1.2647775 0.87200134
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50000 0.99046716 -1.5732492 1.0095618 0.018697031 1.221817 0.84123547
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52000 1.0129697 -1.5965188 0.88794241 -0.045990748 1.1856229 0.9040415
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54000 1.0013276 -1.5843748 1.0246693 0.012464296 1.2889061 0.87286599
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56000 1.0385716 -1.6218376 0.75426191 -0.04775685 1.2504841 0.84682228
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58000 1.0107757 -1.5935394 1.0239619 0.029529278 1.2134635 0.9938075
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60000 1.0177033 -1.6004904 0.94723439 -0.16871762 1.2535747 1.0125806
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62000 1.0210737 -1.6038196 1.0225179 0.079638703 1.215309 0.98168447
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64000 1.0106132 -1.5941352 1.0188777 0.02699431 1.1836603 0.97574934
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66000 0.98531307 -1.5684662 1.1224354 -0.0069578014 1.2557176 0.99054037
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68000 0.99450728 -1.5785884 1.3016366 0.056607824 1.2198402 1.0305974
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70000 0.98874589 -1.5720858 1.0724556 -0.022405835 1.1860738 1.0020293
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72000 1.0108814 -1.5935405 0.92375729 -0.12669224 1.1627555 0.97777367
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74000 1.0098348 -1.5932383 1.0635024 -0.12956833 1.1387216 0.99028812
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76000 1.0089021 -1.5925365 0.98626851 -0.20311631 1.1527717 0.97238965
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78000 1.002405 -1.5857268 1.008097 -0.089615503 1.1255136 0.94930557
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80000 1.0266582 -1.6095848 1.0493411 0.16631226 1.1416236 0.96066686
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82000 1.01242 -1.5953224 0.81710829 0.18713063 1.1208021 0.94504086
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84000 1.0262474 -1.6102703 1.1125949 -0.0012088503 1.1685343 0.93574513
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86000 0.99599827 -1.5786216 1.0337621 -0.0056500173 1.1619022 0.91502714
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88000 0.98713531 -1.5701336 1.0665747 -0.10237303 1.2033676 0.91683937
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90000 1.0156011 -1.5996767 0.96906164 0.13894564 1.1877816 0.91164181
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92000 1.0306883 -1.6137656 0.78929887 0.0089544803 1.1655216 0.89238295
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94000 0.98455669 -1.5668138 1.1917323 0.025629181 1.1415233 0.88999487
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96000 0.99528576 -1.5779727 1.1055136 0.020277014 1.1220378 0.884028
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98000 1.0504589 -1.6338024 0.99135546 -0.051989636 1.0995983 0.88195356
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100000 0.98210335 -1.5653161 1.0867432 0.091525725 1.0788118 0.86708357
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102000 1.0316494 -1.6156561 1.1350259 0.072311903 1.0682988 0.85879527
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104000 1.0292338 -1.6126651 0.83829357 -0.04098328 1.0674517 0.90910693
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106000 0.98153521 -1.5647366 1.0653974 -4.3227008e-05 1.048242 0.91634683
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108000 1.0074159 -1.5909608 1.0048635 0.1947269 1.1066118 0.96168226
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110000 1.0007684 -1.5838251 1.1603181 0.13820163 1.0869248 0.96825039
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112000 0.98637814 -1.5692736 1.0037644 0.049907343 1.0678816 0.95140325
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114000 0.99310586 -1.574972 1.0896413 -0.079352378 1.049685 0.95078035
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116000 0.98829858 -1.5705137 0.87861443 0.05118496 1.0673701 0.93474367
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118000 1.01049 -1.5933529 0.96002545 -0.12320659 1.06809 0.94388888
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120000 1.0218378 -1.6050064 0.89637436 0.02750584 1.0507296 0.9721852
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122000 1.0263547 -1.6090242 0.95854694 0.0034110405 1.0519885 0.97478734
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124000 0.9899202 -1.5732471 1.0492908 -0.13855042 1.0352928 0.95932329
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126000 0.98192121 -1.5648602 1.1372352 0.16313842 1.0195242 0.96122299
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128000 1.002862 -1.5860432 0.97650147 0.048928455 1.0422628 0.97854238
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130000 0.99785761 -1.5808342 0.93146735 0.026478401 1.042581 0.99155317
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132000 0.98956541 -1.5724182 0.96523389 -0.10052306 1.027027 0.98847097
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134000 1.0019397 -1.5848811 1.0447894 0.13871691 1.016337 0.9846235
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136000 1.0321449 -1.6162667 1.1072168 -0.15369414 1.0062486 0.99959003
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138000 1.0239483 -1.6070861 0.82920716 -0.011872404 0.99440555 0.98531922
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140000 1.0082907 -1.5911532 1.0012771 0.027192581 0.98750923 1.0234574
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142000 1.0007865 -1.5839168 1.0399048 -0.096251148 1.0112715 1.0110141
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144000 1.0001664 -1.5824827 1.0071962 -0.083449668 1.0100611 1.0191469
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146000 1.0202238 -1.6043224 1.0702284 -0.063595518 1.0113284 1.0091825
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148000 1.0248683 -1.6088702 1.0227875 0.069198975 1.0099355 1.0038023
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150000 1.0127614 -1.595093 0.80897516 0.0044443031 1.002562 0.99323586
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152000 1.0028044 -1.58605 1.0857002 -0.059930891 0.99898861 0.98463631
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154000 1.0149836 -1.597497 0.82631625 0.085962962 0.98807287 0.97473529
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156000 0.99818966 -1.5813132 1.035248 -0.029178797 0.97557066 0.9653792
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158000 1.0023756 -1.5858717 0.94465038 -0.056571392 0.9646132 0.95331791
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160000 0.99847665 -1.5819798 1.0656894 -0.022026678 0.97680099 0.99699456
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162000 0.98084763 -1.5637747 1.2446958 0.097934009 0.96520059 0.99886917
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164000 0.98358665 -1.5664883 1.1626742 -0.010830507 0.95857867 0.98697029
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166000 1.0176133 -1.6002621 0.91335665 0.054966014 0.97897499 1.0064186
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168000 1.0252828 -1.6091158 1.0562376 0.025372153 0.96968537 1.0117261
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170000 1.0429701 -1.6246241 0.78042973 -0.088860018 0.98832737 1.0091494
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172000 1.0167826 -1.5995939 0.93307169 -0.0028786839 0.97757064 1.0140023
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174000 1.0067129 -1.5892333 0.93660255 0.13405338 1.0256516 1.0130713
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176000 1.0142368 -1.5969856 1.1376546 -0.039887725 1.0142342 1.0042825
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178000 1.0337679 -1.6167973 0.88782002 -0.013087286 1.0196301 1.0360511
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180000 0.96700375 -1.5494313 1.2700192 -0.17359042 1.0315247 1.0457286
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182000 1.0128669 -1.5958728 1.0325786 -0.11340517 1.0279582 1.0364275
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184000 1.0016786 -1.5849657 1.2423822 -0.04019647 1.0270552 1.028752
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186000 1.0068219 -1.5892056 0.91016442 0.12827957 1.0222492 1.0326718
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188000 1.0111052 -1.5936203 0.84190116 0.11675343 1.0132227 1.0349714
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190000 1.0428535 -1.6252876 0.84579508 0.074521906 1.0026939 1.0388207
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192000 0.98196941 -1.5644931 1.1089098 0.10878744 0.99394843 1.0299225
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194000 1.0060461 -1.5891845 1.0637631 0.0094883212 0.98560308 1.0478014
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196000 1.009729 -1.5927481 1.0375371 0.001016821 0.98435144 1.0504309
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198000 1.0130466 -1.5961561 0.94423285 -0.065299989 0.97454291 1.0416243
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200000 0.99556457 -1.578527 1.0479236 -0.078093695 0.96545375 1.0526692
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202000 1.0024053 -1.5849364 1.0110919 -0.011771169 0.9561055 1.0509412
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204000 1.0487373 -1.6329308 0.96913936 0.092389554 0.94987394 1.0543579
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206000 1.0040089 -1.5867752 0.87055365 -0.0029267837 0.9567723 1.0463902
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208000 0.98635833 -1.5695234 1.1193994 0.043854107 0.95068021 1.0683786
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210000 0.99172336 -1.5744133 1.0945983 -0.047827928 0.94448675 1.0661744
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212000 0.99572889 -1.5790512 1.1375524 -0.19281467 0.94310134 1.0562378
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214000 1.0146878 -1.5975136 0.93324057 0.023347328 0.94263065 1.046519
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216000 0.99707471 -1.5796874 0.96782693 0.083402848 0.93858777 1.0369438
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218000 1.0072021 -1.5896781 0.8155869 -0.094678429 0.9324393 1.0402187
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220000 0.99829642 -1.5812727 1.0862336 -0.057344135 0.92566931 1.0397392
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222000 1.0214364 -1.6037091 1.0020523 -0.081278441 0.91849564 1.032842
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224000 1.0007703 -1.583861 1.1398771 -0.014848249 0.91289746 1.0653713
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226000 1.0160887 -1.5986412 0.97725713 -0.061995296 0.92331797 1.0560269
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228000 1.0094934 -1.5930023 1.040651 0.0079530479 0.91726191 1.0492381
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230000 0.98902579 -1.5714487 1.050377 -0.02091325 0.90947876 1.0601329
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232000 0.98365162 -1.5665923 1.1795485 0.007265917 0.90850244 1.0527928
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234000 0.98804235 -1.5705815 0.99142023 -0.14096873 0.90260469 1.0522485
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236000 1.0111715 -1.5944579 1.0365441 0.03705863 0.89687478 1.0650694
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238000 1.028486 -1.6112797 0.77859138 0.03686834 0.88950376 1.0613943
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240000 1.0048364 -1.5883043 1.0507628 0.177815 0.88491797 1.0540196
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242000 1.0612408 -1.6455438 0.80528323 -0.065846556 0.87805554 1.047094
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244000 0.99451698 -1.577672 0.90507771 0.0090582429 0.87117885 1.0414447
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246000 1.0215777 -1.6050443 0.88605366 -0.033084099 0.86431702 1.0330488
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248000 1.0346251 -1.6179476 1.0266325 0.042180226 0.8640658 1.0319629
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250000 0.97725995 -1.5600316 0.99997539 0.046921107 0.85977157 1.0423435
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252000 1.0045133 -1.5877785 1.2089315 -0.20100537 0.85362501 1.038709
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254000 1.0396556 -1.6230252 0.8806146 0.16822159 0.847332 1.0358375
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256000 0.99769832 -1.5808696 1.0692142 0.03603972 0.84086272 1.0290594
|
|
258000 0.97543457 -1.5580142 1.0623702 0.076387425 0.83692757 1.0365855
|
|
260000 0.99005919 -1.5729678 1.0412698 -0.19142244 0.8306184 1.0329137
|
|
262000 1.0014908 -1.5850781 1.0353971 0.10763251 0.82439244 1.0256642
|
|
264000 1.0392437 -1.6231176 1.0236348 -0.19905313 0.81842954 1.0180519
|
|
266000 1.0110595 -1.5936149 0.943378 -0.055766989 0.81566316 1.0185788
|
|
268000 1.0155932 -1.5990965 0.84263415 -0.046929409 0.81998209 1.0239593
|
|
270000 1.060652 -1.6449021 0.75643153 -0.10294749 0.81609283 1.0386067
|
|
272000 1.0069743 -1.5895439 0.97553062 0.029040039 0.81351378 1.0375075
|
|
274000 1.0463214 -1.6293543 0.67594148 -0.0069642173 0.80767486 1.0403024
|
|
276000 1.0042636 -1.5875148 0.98929276 -0.12449786 0.80322846 1.0331136
|
|
278000 0.97917004 -1.5627321 1.1268906 -0.078323442 0.8102638 1.0318867
|
|
280000 1.0082531 -1.5907083 1.0527782 -0.036059017 0.80597557 1.0481782
|
|
282000 1.0154843 -1.5985096 0.92086705 -0.068530775 0.80179106 1.073873
|
|
284000 1.0098619 -1.5927428 1.036216 0.037750753 0.8112042 1.067422
|
|
286000 1.0066095 -1.588402 0.98446812 0.02654871 0.80832515 1.0667938
|
|
288000 1.0108484 -1.5932756 0.9938665 0.0014634473 0.80352165 1.080693
|
|
290000 1.0084713 -1.5916424 0.97267996 -0.16071115 0.80043111 1.0816066
|
|
292000 1.0056589 -1.5888464 0.84166635 0.11872697 0.7982537 1.0747896
|
|
294000 1.0209933 -1.6049531 0.9891441 -0.08837825 0.79291613 1.0741692
|
|
296000 0.99782768 -1.5811255 1.0931691 0.03252435 0.79104136 1.0866176
|
|
298000 0.97158829 -1.5544768 1.0587163 -0.020509263 0.78578918 1.0885357
|
|
300000 0.99635509 -1.5797521 1.0508706 -0.13999572 0.79997303 1.0997452
|
|
302000 1.0244367 -1.6074122 0.98051456 0.078987418 0.80030881 1.0995395
|
|
304000 1.0164691 -1.599263 0.92957417 -0.052090111 0.79628244 1.0931733
|
|
306000 0.99640652 -1.5798263 1.0046382 -0.17696034 0.79868947 1.0904769
|
|
308000 0.99001053 -1.5729715 1.0661668 -0.040494857 0.79359692 1.0911752
|
|
310000 1.0176688 -1.6008189 0.88160706 -0.16255132 0.7885584 1.0842801
|
|
312000 1.0030797 -1.5862445 1.1056347 0.2012843 0.78631107 1.0817648
|
|
314000 1.0135412 -1.5963385 0.89411346 0.14573277 0.79263889 1.0968231
|
|
316000 1.0289246 -1.6116769 0.95183363 -0.13790235 0.78774407 1.104116
|
|
318000 1.0272076 -1.6108119 1.0546778 -0.15570037 0.78290345 1.0975264
|
|
320000 1.0233555 -1.605886 0.69600824 -0.051301259 0.78829232 1.09266
|
|
322000 1.0276771 -1.6115588 1.006656 -0.037166444 0.7929092 1.1049954
|
|
324000 1.0009085 -1.583632 1.1030988 -0.045003287 0.78813539 1.0982174
|
|
326000 0.99820481 -1.5808746 0.96157265 0.0051561382 0.78352469 1.0927727
|
|
328000 1.0034746 -1.5866592 0.9828709 0.04098644 0.78017024 1.1021054
|
|
330000 0.9855772 -1.5690259 1.2748992 0.216881 0.77581501 1.1148803
|
|
332000 0.9965209 -1.5793357 1.1130749 0.090747874 0.77153933 1.1084502
|
|
334000 1.035755 -1.6181093 0.88167554 0.02819393 0.77362798 1.101853
|
|
336000 0.99996774 -1.582885 1.0190301 0.063460214 0.7730658 1.1168918
|
|
338000 0.99767487 -1.5806236 1.0766267 0.17431208 0.84891175 1.114904
|
|
340000 1.0253142 -1.6080987 0.95542815 -0.057965391 0.84475717 1.119315
|
|
342000 1.0068098 -1.5893898 0.97259996 0.10715327 0.84600544 1.1134594
|
|
344000 0.99340991 -1.5757393 1.0870946 -0.068506912 0.84493383 1.1166996
|
|
346000 1.0120696 -1.5950574 1.0131809 -0.053688663 0.85345684 1.1136118
|
|
348000 1.0309753 -1.6139898 0.89960386 -0.060363095 0.84882315 1.1073002
|
|
350000 1.0037776 -1.5861394 1.0091603 0.02135905 0.84400778 1.1065317
|
|
352000 0.98591728 -1.5680629 1.1377659 -0.083236455 0.84339812 1.1002993
|
|
354000 1.0080397 -1.5904616 0.80849869 0.00928565 0.839096 1.1021557
|
|
356000 1.0580451 -1.6407084 0.75557573 -0.072592855 0.83455195 1.104521
|
|
358000 1.030585 -1.6137874 1.0380857 -0.080811662 0.82993805 1.1008832
|
|
360000 1.0095237 -1.5931114 1.054976 -0.16712924 0.82622185 1.114334
|
|
362000 1.0310879 -1.614041 0.84077595 0.080477352 0.82210684 1.110334
|
|
364000 1.0000238 -1.5823394 1.1775906 0.0031139552 0.81775187 1.1202628
|
|
366000 1.0190616 -1.6010113 0.92848622 -0.046387272 0.81781978 1.1264338
|
|
368000 1.0089574 -1.591851 0.88967276 0.084507509 0.82548053 1.1212356
|
|
370000 0.98626285 -1.5690591 1.0389475 0.15747394 0.82583189 1.1154499
|
|
372000 1.0179928 -1.6012532 0.95338149 -0.079240909 0.82167358 1.1144564
|
|
374000 1.0036723 -1.5864866 0.91169472 0.038159086 0.82140017 1.1085543
|
|
376000 1.0059869 -1.5884349 0.90711389 -0.093438168 0.8175783 1.1153576
|
|
378000 1.0376167 -1.6201331 0.96969013 -0.11849733 0.81376748 1.1099608
|
|
380000 0.98982394 -1.5727352 1.1608252 -0.038393364 0.81568758 1.1079312
|
|
382000 0.97137184 -1.5536171 0.96619112 -0.034678175 0.82814609 1.1093848
|
|
384000 0.99272978 -1.5762779 1.0509393 0.032343038 0.82443143 1.1102277
|
|
386000 1.0100648 -1.5930531 0.96303847 -0.0497874 0.8208917 1.1139354
|
|
388000 0.99635597 -1.5791363 1.016829 -0.04531565 0.81880723 1.123366
|
|
390000 1.0128857 -1.596226 1.0168535 0.030123764 0.8154196 1.1178207
|
|
392000 1.0414799 -1.6256855 0.91612676 0.052204166 0.83525866 1.1123266
|
|
394000 0.98112978 -1.5641253 1.0438272 -0.068667673 0.83283911 1.1079269
|
|
396000 0.97787678 -1.5598426 1.0131718 -0.033109536 0.82986658 1.1023614
|
|
398000 1.0292431 -1.6119808 0.90622851 -0.082576483 0.8257706 1.0998351
|
|
400000 1.0026087 -1.585683 1.0275497 0.087158222 0.82322877 1.0977666
|
|
402000 1.0163706 -1.598545 0.96588365 -0.029125811 0.81982673 1.0926389
|
|
404000 1.0262493 -1.6102647 0.79007094 0.0079598958 0.82007072 1.0907315
|
|
406000 0.99487107 -1.5778515 0.83977277 0.066596384 0.81631134 1.0866073
|
|
408000 1.0108518 -1.5941246 1.1412871 0.041085191 0.81420279 1.1112395
|
|
410000 1.0026966 -1.5853826 1.1125145 0.021404009 0.81421483 1.1075314
|
|
412000 1.0027426 -1.5856908 1.1445941 0.10077025 0.81035844 1.1221605
|
|
414000 1.0525169 -1.6352976 0.6688189 -0.071885452 0.80922951 1.117048
|
|
416000 0.95514842 -1.5380164 1.2198976 -0.020098364 0.81039185 1.1127016
|
|
418000 0.99853286 -1.581907 1.040174 -0.043752958 0.83070976 1.1151814
|
|
420000 0.96432983 -1.5472735 1.2000605 0.0284884 0.82688067 1.1201892
|
|
422000 1.0110338 -1.5937639 0.88925615 -0.0056255993 0.83729353 1.1266963
|
|
424000 1.0077925 -1.5914573 1.0625448 0.078586775 0.83465757 1.1235583
|
|
426000 0.98743189 -1.57002 1.0888581 0.12563331 0.83275041 1.1193766
|
|
428000 1.0112301 -1.5939984 0.91688673 -0.1605337 0.82889693 1.121168
|
|
430000 1.0283254 -1.6119787 0.83233694 0.047589962 0.8296882 1.1165262
|
|
432000 0.97982409 -1.5625913 1.1875522 -0.060520907 0.8264448 1.1156609
|
|
434000 0.9830003 -1.5662434 1.2882445 0.026552191 0.82362897 1.1251296
|
|
436000 0.98158695 -1.5642196 1.2184202 0.10011832 0.81988328 1.1202386
|
|
438000 1.0174602 -1.6006392 0.98983657 -0.26731543 0.82359277 1.1194173
|
|
440000 1.0147922 -1.5986583 0.99723521 0.10312258 0.82668874 1.1166321
|
|
442000 1.0185438 -1.6025919 0.95378608 0.032898335 0.8376384 1.1141027
|
|
444000 0.97737381 -1.5597895 1.2100163 0.022311362 0.85102822 1.1150521
|
|
446000 0.99593648 -1.5791062 1.0999746 -0.041825149 0.85489871 1.1105882
|
|
448000 1.0259234 -1.6095208 0.90080955 -0.057452702 0.85131792 1.105654
|
|
450000 0.98873973 -1.5717826 1.0019177 -0.14057947 0.84916741 1.1007825
|
|
452000 1.0059102 -1.5895389 1.0666545 0.014242262 0.84548682 1.096266
|
|
454000 0.99943215 -1.5826409 1.1353551 0.070613563 0.84193028 1.0914609
|
|
456000 0.99123683 -1.574133 1.1310395 -0.019958521 0.85786896 1.0872
|
|
458000 0.98476743 -1.5685042 1.0628314 -0.024302081 0.86756819 1.0850446
|
|
460000 1.0139076 -1.5963225 1.0181222 0.089182002 0.87724533 1.0827991
|
|
462000 1.0113822 -1.5955924 1.1739975 -0.10175863 0.89205773 1.0951284
|
|
464000 1.0228404 -1.607263 1.0517714 -0.031783966 0.89340123 1.0913457
|
|
466000 1.0126934 -1.5964207 0.96656763 -0.015021156 0.89086201 1.0870365
|
|
468000 1.0070377 -1.5912579 1.0378727 -0.0077122994 0.88981469 1.0868451
|
|
470000 0.99238797 -1.5760561 1.0832266 -0.041876018 0.88670298 1.0888446
|
|
472000 1.0169724 -1.6006383 0.90761167 -0.12563948 0.89441625 1.0855102
|
|
474000 1.0025279 -1.585529 1.0050948 0.043906331 0.89302764 1.0812461
|
|
476000 0.99536702 -1.5780191 0.89444096 0.14592241 0.89683614 1.077964
|
|
478000 0.98866565 -1.5720704 1.1754384 0.048623957 0.89407347 1.0917047
|
|
480000 0.98572668 -1.5687903 0.90601784 -0.26268845 0.89230666 1.087992
|
|
482000 1.014423 -1.59804 0.98209159 0.069121411 0.89149689 1.0836584
|
|
484000 1.0090002 -1.5916356 0.9957509 -0.09367221 0.9170021 1.1011703
|
|
486000 0.99962993 -1.5834522 1.0977267 -0.15748171 0.91654366 1.0989507
|
|
488000 0.98394002 -1.5667132 1.0400853 -0.054203925 0.91811726 1.1150492
|
|
490000 1.0216626 -1.6057027 0.95663779 -0.076119485 0.91665173 1.1116068
|
|
492000 0.98450357 -1.5677506 1.2970783 -0.1684919 0.91932358 1.1071252
|
|
494000 1.022591 -1.6056696 0.82845032 -0.10149084 0.91562447 1.1057524
|
|
496000 1.0317595 -1.6157971 0.79413446 0.12970065 0.92063013 1.102386
|
|
498000 1.0375923 -1.6219641 1.0063299 0.0090318777 0.94925707 1.1005841
|
|
500000 1.009533 -1.5922817 0.92939388 0.051496977 0.95185481 1.0969849
|
|
Loop time of 70.5997 on 1 procs for 500000 steps with 800 atoms
|
|
|
|
Performance: 3059502.219 tau/day, 7082.181 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 | 47.621 | 47.621 | 47.621 | 0.0 | 67.45
|
|
Neigh | 12.109 | 12.109 | 12.109 | 0.0 | 17.15
|
|
Comm | 1.5187 | 1.5187 | 1.5187 | 0.0 | 2.15
|
|
Output | 0.0026052 | 0.0026052 | 0.0026052 | 0.0 | 0.00
|
|
Modify | 6.9725 | 6.9725 | 6.9725 | 0.0 | 9.88
|
|
Other | | 2.375 | | | 3.36
|
|
|
|
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}+${etaxx})
|
|
variable eta equal 0.5*(0.951854813936217+${etaxx})
|
|
variable eta equal 0.5*(0.951854813936217+1.09698487634149)
|
|
print "running average viscosity: ${eta}"
|
|
running average viscosity: 1.02441984513885
|
|
Total wall time: 0:01:12
|