forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11547 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
9a302200ab
commit
c02bc566ad
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@ -70,7 +70,7 @@ thermo_style custom step temp f_4 v_dVx v_visc f_vave
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#dump 1 all custom 100 dump.mp.2d id type x y z vx
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#dump 1 all image 100 image.*.jpg vx type zoom 1.6 adiam 1.2
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#dump_modify 1 pad 5 amap -0.7 0.7 ca 0.0 2 min blue max red
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#dump 2 all image 100 image.*.jpg vx type zoom 1.6 adiam 1.2
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#dump_modify 2 pad 5 amap -0.7 0.7 ca 0.0 2 min blue max red
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run 50000
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@ -77,7 +77,7 @@ thermo_modify temp tilt
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#dump 1 all custom 50 dump.nemd.2d id type x y z vx
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#dump 1 all image 50 image.*.jpg vx type zoom 1.2 adiam 1.2
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#dump_modify 1 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
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#dump 2 all image 50 image.*.jpg vx type zoom 1.2 adiam 1.2
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#dump_modify 2 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
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run 50000
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@ -77,7 +77,7 @@ thermo_modify temp tilt
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#dump 1 all custom 50 dump.wall.2d id type x y z vx
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#dump 1 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2
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#dump_modify 1 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
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#dump 2 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2
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#dump_modify 2 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
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run 50000
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@ -1,386 +0,0 @@
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LAMMPS (10 Sep 2013)
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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 0.5999999999999999778
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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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Memory usage per processor = 2.07097 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 1.0384034 -1.6029204 0 -0.56581499 0.82862864
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8000 1.03126 -1.5776603 0 -0.54768937 1.122187
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10000 1.0159313 -1.6063811 0 -0.59171973 0.9961884
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Loop time of 1.89357 on 1 procs for 10000 steps with 800 atoms
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Pair time (%) = 1.05965 (55.9602)
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Neigh time (%) = 0.227317 (12.0047)
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Comm time (%) = 0.0356276 (1.88151)
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Outpt time (%) = 5.60284e-05 (0.00295888)
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Other time (%) = 0.570923 (30.1506)
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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: 264 ave 264 max 264 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5614 ave 5614 max 5614 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5614
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Ave neighs/atom = 7.0175
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Neighbor list builds = 1103
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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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variable pxy equal pxy
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fix SS all ave/correlate $s $p $d v_pxy type auto file profile.gk.2d ave running
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fix SS all ave/correlate 5 $p $d v_pxy type auto file profile.gk.2d ave running
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fix SS all ave/correlate 5 400 $d v_pxy type auto file profile.gk.2d ave running
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fix SS all ave/correlate 5 400 2000 v_pxy type auto file profile.gk.2d ave running
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variable scale equal 1.0/$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 v11 equal trap(f_SS[3])*${scale}
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variable v11 equal trap(f_SS[3])*33.333333333333328596
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thermo_style custom step temp press pxy v_v11
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run 500000
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Memory usage per processor = 2.07097 Mbytes
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Step Temp Press Pxy v11
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0 1 0.98664157 0.1056765 0.18612539
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2000 0.95291404 1.199872 0.16190354 6.3622865
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4000 0.97035474 0.95019583 -0.028108952 -0.019331326
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6000 0.99784792 1.0066466 0.0085549073 -0.12148778
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8000 0.99816414 0.90521139 0.00095639386 0.0098644997
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10000 0.9951641 0.96718253 0.090881095 0.50006024
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12000 0.93744355 1.2391514 0.014185646 1.4928658
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14000 1.000559 0.97734913 -0.096964014 1.3899184
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16000 1.002721 1.1185539 0.026144411 1.0983068
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18000 0.96861294 1.0439439 0.090245855 1.4107497
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20000 0.98664185 0.97686008 -0.27549912 1.3394189
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22000 0.97569716 1.0845656 -0.0734503 1.2870138
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24000 0.98609865 1.0625182 -0.01142576 1.0253871
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26000 0.988828 0.99456937 -0.019918137 0.9418664
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28000 0.98671933 0.94373279 -0.21675597 0.94445052
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30000 0.98778176 0.8446134 0.15106071 0.9681741
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32000 0.97606274 1.0297113 -0.15539564 0.91574182
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34000 1.0018246 0.96354339 0.0040827444 0.86638522
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36000 1.0106496 0.78936538 -0.075881707 0.85472064
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38000 1.002101 0.84613466 0.096875042 0.79935874
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40000 0.99674744 1.0228324 0.068840647 0.75555879
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42000 0.98994908 0.96088667 -0.067028764 0.89587645
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44000 0.96432917 1.0396458 -0.14766862 0.98252655
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46000 0.9857594 1.0493731 -0.16618989 0.92998032
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48000 0.99435908 1.0474288 -0.099147004 0.96068255
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50000 0.98424778 1.0498745 -0.02093585 0.91727045
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52000 1.0087964 1.0044041 -0.17322 0.85023294
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54000 0.98865025 0.96826791 -0.0040697022 0.78082036
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56000 0.99830593 0.85271022 -0.0095598719 0.76991826
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58000 1.0067449 0.83099437 -0.0088816687 0.73064231
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60000 0.99157769 0.97115433 0.054722168 0.68728526
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62000 0.98221722 1.0180359 -0.019303097 0.6924154
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64000 1.0107737 0.8729291 0.14432752 0.67840745
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66000 0.98057736 1.147233 -0.15209863 0.6829561
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68000 0.99861459 1.013 0.096201469 0.64354984
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70000 0.99465851 0.99448469 -0.15043327 0.65410181
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72000 0.96494888 1.0879386 0.10533378 0.59884711
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74000 0.98295883 1.0364372 -0.15043121 0.89748148
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76000 1.0006934 1.0423573 -0.019296985 0.96967781
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78000 0.97007774 0.89100292 0.082518797 1.0416848
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80000 0.9673494 1.0862372 0.0059477626 1.0154864
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82000 1.00901 0.91118297 0.11024238 1.0445278
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84000 0.99091853 1.029323 0.064448536 1.0177414
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86000 0.99769204 1.0031789 0.049276808 1.012145
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88000 1.0043966 0.87571549 0.0098902782 1.0258499
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90000 0.98664263 0.95754039 -0.078411226 1.0183036
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92000 0.97082418 1.0007131 -0.16528157 1.0313541
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94000 0.9718415 1.134436 0.13053227 1.0133067
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96000 0.97769459 1.1823894 -0.034238523 0.98394844
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98000 1.0212676 1.0322511 0.019298484 0.98987481
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100000 0.98939854 0.94010891 -0.14270608 0.93622435
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102000 0.99029022 1.032313 -0.084354688 0.9349947
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104000 0.97710114 0.93914663 -0.061639137 0.95912515
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106000 1.0015283 0.94261993 -0.065425987 0.98677831
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108000 1.0277867 0.90869174 0.012240704 0.93883613
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110000 0.99627564 0.96468532 0.016729662 0.92041863
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112000 1.0053403 0.89703815 0.053013062 0.90792399
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114000 1.0061962 0.88630948 0.074929857 0.89048522
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116000 0.95237809 1.0422611 0.03659581 0.90269348
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118000 0.99935668 0.95007176 0.17759824 0.91222275
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120000 0.96695648 1.0439211 0.034405839 0.97878534
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122000 0.97945456 0.99746187 0.0068417 0.97320581
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124000 1.0205146 0.94768233 -0.0059643466 0.97517978
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126000 0.99066371 1.1996852 -0.014932912 0.98986369
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128000 0.98292228 1.0610561 0.045677014 0.99324967
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130000 0.97938306 1.056683 -0.070425405 1.0229877
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132000 0.98907671 1.1401504 0.017589327 1.0266663
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134000 0.97298779 1.0372376 -0.053985765 1.0140165
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136000 1.006034 0.95903957 0.02253597 0.99236069
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138000 0.99107129 0.93393363 0.12735171 0.97191787
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140000 0.97467096 1.1824765 -0.037275252 0.95115537
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142000 0.99599019 0.93770801 -0.0063475745 0.91527534
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144000 0.98928711 1.0100989 -0.14030583 0.92830561
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146000 1.0252234 0.86035265 -0.10246737 0.93782417
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148000 1.014654 0.79624898 0.016043825 0.91183296
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150000 1.0025365 0.94434929 0.061147641 0.91181019
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152000 0.98239056 0.96273739 -0.06423689 0.91302568
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154000 0.99242128 1.0133692 0.054121583 0.90943966
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156000 0.9565225 1.1188086 0.14095454 0.90748691
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158000 0.98447114 1.0678162 0.029354999 0.95922918
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160000 0.99401344 0.88196818 0.035219872 0.95995359
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162000 0.99157731 0.98581187 0.092655892 1.0460888
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164000 0.98700844 1.0628065 -0.097600946 1.0021877
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166000 0.99653656 1.0967715 -0.13363058 1.0272155
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168000 0.97631159 1.0234334 -0.085606659 1.0452207
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170000 1.0037365 0.87168897 -0.05818739 1.1534091
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172000 0.99599564 0.9223394 -0.021708101 1.1079595
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174000 0.95487975 1.1632417 0.07399437 1.0992262
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176000 0.99699032 1.0259118 -0.069297394 1.086451
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178000 0.99794248 0.92978817 -0.036423033 1.0850363
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180000 0.97147417 1.0886532 -0.10560093 1.0831337
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182000 0.9875809 1.1116588 0.074972498 1.1130653
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184000 0.97900449 0.93659533 -0.039279882 1.1189945
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186000 0.9679462 1.2538405 -0.015579462 1.099796
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188000 1.0074452 0.87991578 -0.20476294 1.1007234
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190000 0.97473004 0.98106665 -0.072522838 1.0894785
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192000 0.98717919 0.9718274 0.059062062 1.086273
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194000 1.0030985 0.94066352 0.15646304 1.1914576
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196000 0.98500284 0.96429266 0.11204948 1.1594863
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198000 0.9840631 0.90903459 -0.0053663326 1.1502972
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200000 0.97458345 1.0019506 0.00027337741 1.1410582
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202000 0.98772368 1.0082562 0.0069097265 1.2104792
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204000 0.99875662 0.90609936 -0.024992308 1.2337143
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206000 0.98028117 0.92135146 0.015407324 1.2200096
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208000 0.98909505 0.89346463 -0.13505415 1.2282618
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210000 0.99264762 1.0637228 0.15772329 1.2298716
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212000 1.001344 0.92015447 -0.022356905 1.2175726
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214000 1.0199747 0.92259571 0.012763156 1.2046812
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216000 0.95599898 1.0739248 -0.075513344 1.1935807
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218000 0.99797077 1.0673568 0.049840078 1.1801809
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220000 0.9905579 0.97950128 0.058186552 1.2027082
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222000 0.99177609 1.028659 -0.076396538 1.1782589
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224000 1.0105632 1.0136738 0.039008755 1.1848006
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226000 1.0023731 0.8427875 -0.10734019 1.177471
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228000 0.98752126 0.90957923 -0.050531743 1.3182698
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230000 0.9810267 1.0784386 0.08508881 1.3092904
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232000 1.0021266 0.93921109 -0.18635777 1.2973489
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234000 0.99533025 0.91807335 0.16664865 1.2848923
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236000 0.98011149 0.92896398 0.020234263 1.2941781
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238000 1.0080589 1.0422206 0.080342493 1.2756861
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240000 1.013769 0.91271642 0.10024033 1.2720643
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242000 1.0084395 0.8645878 -0.014896263 1.2473047
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244000 0.96637824 1.0817071 -0.16165169 1.2490751
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246000 0.97629725 1.0768466 0.062453669 1.2348816
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248000 0.97081168 0.95332682 0.09584424 1.2232201
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250000 1.001316 0.90207588 -0.045980098 1.2179401
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252000 1.0107243 0.97832107 -0.14601722 1.2134106
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254000 0.98659744 1.0943909 -0.088294528 1.2333875
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256000 1.0123386 0.99162386 -0.039344985 1.2164364
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258000 0.95762302 1.0676734 0.012199759 1.2076414
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260000 0.99842463 0.99944454 -0.060917216 1.1988621
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262000 0.97766994 1.0286325 -0.10141058 1.2395609
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264000 0.97615582 0.90531751 0.18512981 1.2044769
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266000 0.96241019 1.0566036 0.078113491 1.2005364
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268000 1.0168176 0.81665569 -0.030349244 1.2025997
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270000 0.99827104 1.0749573 -0.056801916 1.1962529
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272000 0.9968558 0.94529972 0.028725191 1.1828897
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274000 0.97566641 0.91457261 0.015049168 1.1902579
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276000 0.99070015 0.94576384 0.025755724 1.1896323
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278000 0.96895102 1.0397797 0.080651494 1.1763571
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280000 1.0072996 0.89570696 -0.15542961 1.1652696
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282000 1.0144016 0.77288242 -0.029784437 1.1582708
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284000 1.0181351 0.7694665 -0.054640099 1.1544617
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286000 0.98291392 0.9938831 -0.0062479011 1.1596522
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288000 0.97279582 1.0358224 -0.13401081 1.1505486
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290000 0.99909636 1.0213079 -0.0012162009 1.1399725
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292000 0.98460352 0.94742548 -0.031343507 1.1581955
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294000 0.99038521 0.98665849 0.051955637 1.1524198
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296000 0.99556533 0.86180797 0.055142099 1.1523058
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298000 0.97636077 0.98781403 0.013204553 1.129189
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300000 0.97032776 1.0678134 0.11879155 1.1176141
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302000 1.0003067 0.87686391 0.023979249 1.1210971
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304000 1.0209877 0.82384059 -0.019162225 1.1201332
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306000 0.98495148 0.97853853 0.0067884582 1.1146556
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308000 1.0080456 0.89962394 -0.039014939 1.1072495
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310000 0.98760314 1.0580182 -0.0084950963 1.1128641
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312000 1.0163132 0.743878 -0.13381063 1.1072529
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314000 0.97482482 0.93981262 0.1188583 1.1113744
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316000 0.99642196 0.92559157 -0.076386258 1.1180406
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318000 0.98668334 0.9960588 0.051851225 1.1282305
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320000 1.018361 0.82279734 -0.033370883 1.1306313
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322000 1.0101361 0.79697655 -0.0097104031 1.1269227
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324000 0.98374012 0.89538164 0.072387631 1.1184602
|
||||
326000 1.0005728 0.81698596 -0.097827025 1.1067008
|
||||
328000 0.98296796 1.0888354 -0.00019150727 1.1026196
|
||||
330000 0.97244323 1.1015085 0.047308269 1.0967215
|
||||
332000 0.99301221 1.0908167 -0.12434045 1.0911357
|
||||
334000 0.99279827 1.0192878 -0.030977699 1.0804029
|
||||
336000 0.98580679 1.055276 0.11288823 1.0750277
|
||||
338000 0.98757346 1.0072102 0.10201237 1.0933627
|
||||
340000 1.0067327 0.87701361 0.067382458 1.0850067
|
||||
342000 1.0154351 0.94291159 0.070059816 1.0801363
|
||||
344000 0.9743083 1.1059353 0.066961003 1.1524185
|
||||
346000 0.99814584 1.0356474 -0.016510209 1.1432772
|
||||
348000 0.97641572 1.1686199 0.046528576 1.1496039
|
||||
350000 0.99518846 1.0517486 0.13448583 1.1381818
|
||||
352000 0.98588655 0.98536282 -0.060862396 1.1294455
|
||||
354000 0.96615995 1.1110151 0.083719861 1.1256268
|
||||
356000 1.0078606 0.78439358 -0.10603102 1.1362455
|
||||
358000 0.99367549 1.0489552 0.07500459 1.1427616
|
||||
360000 0.98811261 1.0329632 0.02037644 1.1456498
|
||||
362000 0.99543973 0.89319851 0.071618522 1.1516636
|
||||
364000 0.98165417 0.88412777 0.01496297 1.1479466
|
||||
366000 0.97321522 1.1989343 0.12226461 1.1407247
|
||||
368000 0.98226259 0.98513508 -0.032773905 1.145514
|
||||
370000 0.98523554 0.99191598 0.048321875 1.1454723
|
||||
372000 0.99757543 1.0704533 -0.044499362 1.1397563
|
||||
374000 0.96826544 1.0155716 0.10537727 1.1380956
|
||||
376000 0.97764036 0.91461704 -0.0071326471 1.1311759
|
||||
378000 0.96197183 1.2654546 0.063772824 1.1342523
|
||||
380000 0.9563135 0.92013089 0.14946354 1.122797
|
||||
382000 0.99157671 1.1416454 -0.0020281283 1.1146792
|
||||
384000 0.99439496 1.0461009 -0.095485509 1.1101174
|
||||
386000 0.9964491 0.96726205 -0.096570092 1.1043801
|
||||
388000 0.98660387 0.92002862 -0.050238768 1.1028544
|
||||
390000 0.97619357 0.95568771 -0.0093958893 1.0994103
|
||||
392000 0.97043698 1.1278757 0.078765507 1.1095933
|
||||
394000 0.97478556 0.93908482 0.010033169 1.0896552
|
||||
396000 0.98483138 0.88172231 -0.0092943479 1.0731932
|
||||
398000 0.99224177 0.84195437 -0.0059744644 1.0682901
|
||||
400000 1.0140238 0.88969569 -0.14294787 1.0626823
|
||||
402000 0.98939257 0.91691411 0.0064466276 1.0892164
|
||||
404000 0.9930004 0.91196344 -0.15724573 1.0852194
|
||||
406000 0.98184881 0.93556127 -0.030604809 1.0779626
|
||||
408000 1.0097979 0.97009028 -0.011737511 1.0779471
|
||||
410000 0.9913927 0.9406984 0.00091540813 1.0902918
|
||||
412000 0.95799086 1.1298786 -0.03512312 1.1138864
|
||||
414000 1.0089501 0.84475916 0.13645298 1.1142398
|
||||
416000 0.9897256 0.98316262 0.010485716 1.1164657
|
||||
418000 1.0133333 0.86050241 0.055260598 1.1048567
|
||||
420000 0.97407581 0.97216618 0.098782939 1.1125666
|
||||
422000 1.0009494 0.88470049 0.038139624 1.1163397
|
||||
424000 0.97321563 1.1466493 -0.086272829 1.1173945
|
||||
426000 0.96442304 1.0810966 -0.061944411 1.1068751
|
||||
428000 0.9982547 0.87602547 0.081196445 1.1070854
|
||||
430000 0.97915448 1.1485682 -0.065531916 1.1259179
|
||||
432000 0.96422041 1.1298461 -0.0082763069 1.1175144
|
||||
434000 0.99510123 1.0224406 -0.11423626 1.1160931
|
||||
436000 1.0240236 0.88695443 0.0075708194 1.1085978
|
||||
438000 0.99001944 1.0244717 0.075879487 1.1212094
|
||||
440000 1.0116423 0.89412767 -0.11768379 1.1190682
|
||||
442000 0.98993631 0.92631483 0.067324168 1.111235
|
||||
444000 0.95107091 1.1508927 0.0019160629 1.1098578
|
||||
446000 0.98621381 0.91043895 -0.061521131 1.1148618
|
||||
448000 0.97695569 1.177126 -0.05322695 1.1104409
|
||||
450000 0.99066051 0.99745105 0.080431605 1.1058023
|
||||
452000 1.0146071 0.95227428 0.007801217 1.1249178
|
||||
454000 0.99162513 0.96925579 -0.036153968 1.1100001
|
||||
456000 1.0215781 0.88427275 -0.050979723 1.1071667
|
||||
458000 0.98021089 0.84902388 0.08620799 1.1003492
|
||||
460000 0.98981752 1.0990911 0.047765387 1.1091971
|
||||
462000 0.97418524 1.023144 -0.11243577 1.101482
|
||||
464000 0.98172755 1.0676962 0.065603574 1.0966983
|
||||
466000 0.99352242 0.88377489 0.11849997 1.0934089
|
||||
468000 0.9916114 0.9404547 0.041191002 1.0843991
|
||||
470000 0.9675487 1.0416201 0.038992075 1.0909162
|
||||
472000 0.97960188 1.0249638 0.1102279 1.087763
|
||||
474000 0.97114134 1.1160983 0.046857123 1.0919439
|
||||
476000 0.99567674 0.93675154 -0.06832563 1.0879316
|
||||
478000 0.9784867 1.0660872 0.0030176417 1.0834439
|
||||
480000 0.99936399 0.97607692 0.096835801 1.0780983
|
||||
482000 1.0274496 0.87081314 0.054818419 1.0724507
|
||||
484000 0.97139265 1.0730706 -0.12345378 1.0754362
|
||||
486000 0.97408298 0.99765268 -0.0064488819 1.0691212
|
||||
488000 0.9873109 1.0488011 0.001679366 1.0680362
|
||||
490000 1.0289514 0.77625996 -0.090952895 1.0799008
|
||||
492000 0.98122494 0.97560083 0.068756789 1.0746541
|
||||
494000 1.0009648 1.0046735 0.013556863 1.074882
|
||||
496000 0.96262432 0.94043431 -0.1359217 1.078487
|
||||
498000 1.00248 1.1101056 -0.065062628 1.0774483
|
||||
500000 0.964375 1.1119972 0.062483884 1.0744491
|
||||
Loop time of 78.4755 on 1 procs for 500000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 54.1325 (68.9801)
|
||||
Neigh time (%) = 12.1352 (15.4637)
|
||||
Comm time (%) = 1.85499 (2.36378)
|
||||
Outpt time (%) = 0.00424814 (0.00541334)
|
||||
Other time (%) = 10.3486 (13.1871)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 267 ave 267 max 267 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5583 ave 5583 max 5583 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5583
|
||||
Ave neighs/atom = 6.97875
|
||||
Neighbor list builds = 58699
|
||||
Dangerous builds = 0
|
||||
|
||||
variable eta equal v_v11
|
||||
print "running average viscosity: ${eta}"
|
||||
running average viscosity: 1.0744491378557243788
|
||||
|
|
@ -1,231 +0,0 @@
|
|||
LAMMPS (10 Sep 2013)
|
||||
# sample LAMMPS input script for viscosity of 2d LJ liquid
|
||||
# Muller-Plathe via fix viscosity
|
||||
|
||||
# settings
|
||||
|
||||
variable x equal 20
|
||||
variable y equal 20
|
||||
|
||||
variable rho equal 0.6
|
||||
variable t equal 1.0
|
||||
variable rc equal 2.5
|
||||
|
||||
# problem setup
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
lattice sq2 ${rho}
|
||||
lattice sq2 0.5999999999999999778
|
||||
Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
|
||||
region simbox block 0 $x 0 $y -0.1 0.1
|
||||
region simbox block 0 20 0 $y -0.1 0.1
|
||||
region simbox block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 simbox
|
||||
Created orthogonal box = (0 0 -0.182574) to (36.5148 36.5148 0.182574)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
|
||||
pair_style lj/cut ${rc}
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1 1
|
||||
|
||||
mass * 1.0
|
||||
velocity all create $t 97287
|
||||
velocity all create 1 97287
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin $t $t 0.1 498094
|
||||
fix 2 all langevin 1 $t 0.1 498094
|
||||
fix 2 all langevin 1 1 0.1 498094
|
||||
fix 3 all enforce2d
|
||||
|
||||
# equilibration run
|
||||
|
||||
thermo 1000
|
||||
run 5000
|
||||
Memory usage per processor = 2.07097 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -1.56492 0 -0.56617 -1.535262
|
||||
1000 0.95906897 -1.571142 0 -0.61327189 0.82593948
|
||||
2000 1.0164992 -1.6006146 0 -0.58538603 0.88642098
|
||||
3000 1.0429232 -1.5801639 0 -0.53854441 1.157286
|
||||
4000 1.0955206 -1.6156387 0 -0.52148756 0.94410568
|
||||
5000 0.94117594 -1.6155055 0 -0.67550602 0.79354125
|
||||
Loop time of 0.942546 on 1 procs for 5000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.528146 (56.0339)
|
||||
Neigh time (%) = 0.111906 (11.8728)
|
||||
Comm time (%) = 0.0176415 (1.87169)
|
||||
Outpt time (%) = 5.19753e-05 (0.00551435)
|
||||
Other time (%) = 0.284801 (30.2161)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 256 ave 256 max 256 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5583 ave 5583 max 5583 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5583
|
||||
Ave neighs/atom = 6.97875
|
||||
Neighbor list builds = 551
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 2
|
||||
|
||||
# turn on Muller-Plathe driving force and equilibrate some more
|
||||
|
||||
velocity all scale $t
|
||||
velocity all scale 1
|
||||
|
||||
fix 4 all viscosity 100 x y 20
|
||||
fix 5 all ave/spatial 20 50 1000 y center 0.05 vx units reduced file profile.mp.2d
|
||||
|
||||
# equilibration run
|
||||
|
||||
variable dVx equal f_5[11][3]-f_5[1][3]
|
||||
variable dVx2 equal f_5[11][3]-f_5[1][3]
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step temp epair etotal press f_4 v_dVx
|
||||
run 20000
|
||||
WARNING: Fix viscosity comes before fix ave/spatial (../fix_viscosity.cpp:129)
|
||||
Memory usage per processor = 2.07189 Mbytes
|
||||
Step Temp E_pair TotEng Press 4 dVx
|
||||
5000 1 -1.6155055 -0.61675549 0.82879157 0 0
|
||||
6000 0.98975585 -1.6044976 -0.61597892 0.88929475 -39.757283 0.48550248
|
||||
7000 1.0171117 -1.6325992 -0.61675882 0.77321875 -75.466189 0.86487832
|
||||
8000 0.9983443 -1.6139399 -0.61684356 0.99800071 -108.9786 0.89305681
|
||||
9000 1.0021377 -1.617938 -0.61705295 0.96356104 -140.71079 1.0025994
|
||||
10000 0.98041956 -1.5963475 -0.61715341 0.91025147 -166.90846 1.092139
|
||||
11000 0.99600832 -1.6118627 -0.61709934 0.92678088 -196.07977 1.2437892
|
||||
12000 1.0032773 -1.6185577 -0.61653447 0.83123611 -224.27343 1.3174873
|
||||
13000 0.99446644 -1.6102636 -0.61704022 1.0408681 -249.65561 1.5231707
|
||||
14000 0.99703794 -1.6124962 -0.6167046 0.88919618 -274.47539 1.4862409
|
||||
15000 0.99889843 -1.6143324 -0.61668259 1.0041418 -301.54284 1.3956914
|
||||
16000 1.0234202 -1.639108 -0.61696709 0.76317815 -330.0367 1.1891187
|
||||
17000 0.98929215 -1.6045613 -0.61650577 1.0634542 -357.1234 1.4953356
|
||||
18000 1.0287489 -1.6442118 -0.61674884 0.77339567 -380.94903 1.4938196
|
||||
19000 1.0100899 -1.6257365 -0.6169092 0.87836452 -405.45675 1.6416654
|
||||
20000 1.026862 -1.641991 -0.61641257 0.70998705 -432.85955 1.4197865
|
||||
21000 1.0191092 -1.6350774 -0.61724212 0.95544428 -457.90745 1.3511335
|
||||
22000 1.0494154 -1.6646933 -0.61658976 0.71132454 -483.85578 1.4183906
|
||||
23000 0.99407102 -1.6095995 -0.61677106 0.87254846 -513.39632 1.327897
|
||||
24000 1.0074971 -1.6233079 -0.61707018 0.87490828 -537.79433 1.5527118
|
||||
25000 0.98809909 -1.6039328 -0.61706881 1.0343859 -564.04288 1.4440512
|
||||
Loop time of 3.06212 on 1 procs for 20000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 2.12557 (69.4151)
|
||||
Neigh time (%) = 0.477372 (15.5896)
|
||||
Comm time (%) = 0.0730796 (2.38657)
|
||||
Outpt time (%) = 0.000255585 (0.00834665)
|
||||
Other time (%) = 0.385842 (12.6005)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 274 ave 274 max 274 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5645 ave 5645 max 5645 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5645
|
||||
Ave neighs/atom = 7.05625
|
||||
Neighbor list builds = 2341
|
||||
Dangerous builds = 0
|
||||
|
||||
# data gathering run
|
||||
# reset fix viscosity to zero flux accumulation
|
||||
|
||||
unfix 4
|
||||
fix 4 all viscosity 100 x y 20
|
||||
|
||||
variable visc equal -(f_4/(2*(step*0.005-125)*lx+1.0e-10))/(v_dVx/(ly/2))
|
||||
fix vave all ave/time 1000 1 1000 v_visc ave running start 26000
|
||||
|
||||
thermo_style custom step temp f_4 v_dVx v_visc f_vave
|
||||
|
||||
# only need to run for 5000 steps to make a good 100-frame movie
|
||||
|
||||
#dump 1 all custom 50 dump.mp.2d id type x y z vx
|
||||
|
||||
#dump 1 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2
|
||||
#dump_modify 1 pad 5 amap -0.7 0.7 ca 0.0 2 min blue max red
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 2.11004 Mbytes
|
||||
Step Temp 4 dVx visc vave
|
||||
25000 0.98809909 0 1.4440512 -0 0
|
||||
26000 0.99537148 -23.157779 1.412973 0.81946998 0.40973499
|
||||
27000 0.98172329 -50.105785 1.3197774 0.94913323 0.5895344
|
||||
28000 0.98101288 -76.343112 1.4298305 0.88988535 0.66462214
|
||||
29000 0.99394022 -104.74751 1.4403693 0.90903347 0.71350441
|
||||
30000 1.0325928 -133.8316 1.300817 1.0288272 0.76605821
|
||||
31000 0.99207021 -162.86199 1.3745462 0.98736818 0.79767392
|
||||
32000 0.99574775 -195.02329 1.3486107 1.0329323 0.82708121
|
||||
33000 1.006688 -224.4372 1.0930045 1.2833731 0.87778031
|
||||
34000 1.0133299 -249.93292 1.3174802 1.0539181 0.89539409
|
||||
35000 0.98760774 -276.64509 1.280583 1.0801529 0.91219034
|
||||
36000 1.007095 -305.71096 1.2589337 1.1037875 0.92815677
|
||||
37000 0.99906577 -336.66963 1.3461986 1.042038 0.93691686
|
||||
38000 1.0084072 -363.13013 1.3332354 1.0475677 0.9448205
|
||||
39000 1.0121876 -388.77058 1.3093732 1.0604054 0.95252616
|
||||
40000 1.0137703 -413.8783 1.2429016 1.1099788 0.96236694
|
||||
41000 1.0269059 -441.65914 1.2109583 1.1397459 0.972801
|
||||
42000 1.0299181 -469.53275 1.3887845 0.9943794 0.9739998
|
||||
43000 1.0114277 -496.95032 1.3872952 0.99504239 0.97510731
|
||||
44000 1.0113759 -521.99588 1.4825577 0.92655643 0.97267976
|
||||
45000 1.0141433 -548.17271 1.33367 1.0275643 0.97529331
|
||||
46000 0.99162488 -575.96021 1.4774694 0.92816393 0.97315107
|
||||
47000 1.0220618 -603.83376 1.6136313 0.85047274 0.96781723
|
||||
48000 1.0111765 -631.33375 1.4789481 0.92800056 0.9661582
|
||||
49000 0.97881848 -659.55746 1.3598401 1.0104703 0.96793068
|
||||
50000 1.0216782 -685.35361 1.5371155 0.89173987 0.96500027
|
||||
51000 1.028535 -710.54876 1.4698073 0.92967286 0.96369184
|
||||
52000 1.0143597 -739.56707 1.2783137 1.071387 0.9675381
|
||||
53000 1.0108168 -764.66386 1.2950405 1.0543849 0.97053282
|
||||
54000 1.0114331 -790.87474 1.4104105 0.96679451 0.97040821
|
||||
55000 1.0164027 -817.72537 1.3204046 1.0321652 0.97240037
|
||||
56000 0.99176035 -844.83648 1.4039286 0.97059029 0.9723438
|
||||
57000 1.0004064 -870.94837 1.3816966 0.98491729 0.97272482
|
||||
58000 1.0117453 -900.0605 1.2180766 1.1195749 0.97704394
|
||||
59000 0.99226606 -923.07079 1.3557206 1.0012808 0.97773642
|
||||
60000 1.0031829 -952.55552 1.3167627 1.0334387 0.9792837
|
||||
61000 1.0223094 -981.61993 1.2497411 1.0909148 0.98230076
|
||||
62000 1.0242885 -1012.8531 1.4041882 0.97474139 0.98210183
|
||||
63000 0.99566343 -1041.4676 1.5385296 0.89068945 0.97975792
|
||||
64000 0.9974131 -1067.1595 1.4640016 0.93452986 0.97862722
|
||||
65000 1.0126848 -1095.0891 1.3566924 1.0089696 0.97936728
|
||||
66000 1.0008861 -1120.8615 1.2463389 1.0967356 0.98216176
|
||||
67000 1.0029467 -1146.778 1.1837667 1.1532778 0.98614121
|
||||
68000 1.0000345 -1173.301 1.352134 1.0090002 0.98666073
|
||||
69000 1.0173152 -1205.3517 1.2771692 1.0724639 0.98856746
|
||||
70000 0.98187515 -1231.6872 1.3578153 1.0078995 0.98898773
|
||||
71000 1.0102662 -1257.5675 1.4279627 0.95725278 0.98831251
|
||||
72000 1.0069313 -1286.4021 1.2909422 1.0600884 0.98980784
|
||||
73000 0.98551805 -1315.8466 1.2710878 1.0783468 0.99161476
|
||||
74000 1.0249532 -1342.624 1.193001 1.1483851 0.99475017
|
||||
75000 0.9987759 -1370.2176 1.2461839 1.0995308 0.99680469
|
||||
Loop time of 7.65917 on 1 procs for 50000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 5.31327 (69.3714)
|
||||
Neigh time (%) = 1.19582 (15.6129)
|
||||
Comm time (%) = 0.183408 (2.39462)
|
||||
Outpt time (%) = 0.000780344 (0.0101884)
|
||||
Other time (%) = 0.965895 (12.611)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 261 ave 261 max 261 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5581 ave 5581 max 5581 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5581
|
||||
Ave neighs/atom = 6.97625
|
||||
Neighbor list builds = 5860
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,264 +0,0 @@
|
|||
LAMMPS (10 Sep 2013)
|
||||
# sample LAMMPS input script for viscosity of 2d LJ liquid
|
||||
# NEMD via fix deform and fix nvt/sllod
|
||||
|
||||
# settings
|
||||
|
||||
variable x equal 20
|
||||
variable y equal 20
|
||||
|
||||
variable rho equal 0.6
|
||||
variable t equal 1.0
|
||||
variable rc equal 2.5
|
||||
|
||||
variable srate equal 2.7
|
||||
|
||||
# problem setup
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
# problem setup
|
||||
|
||||
lattice sq2 ${rho}
|
||||
lattice sq2 0.5999999999999999778
|
||||
Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
|
||||
region simbox prism 0 $y 0 $y -0.1 0.1 0.0 0.0 0.0
|
||||
region simbox prism 0 20 0 $y -0.1 0.1 0.0 0.0 0.0
|
||||
region simbox prism 0 20 0 20 -0.1 0.1 0.0 0.0 0.0
|
||||
create_box 1 simbox
|
||||
Created triclinic box = (0 0 -0.182574) to (36.5148 36.5148 0.182574) with tilt (0 0 0)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
|
||||
pair_style lj/cut ${rc}
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1 1
|
||||
|
||||
mass * 1.0
|
||||
velocity all create $t 97287
|
||||
velocity all create 1 97287
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin $t $t 0.1 498094
|
||||
fix 2 all langevin 1 $t 0.1 498094
|
||||
fix 2 all langevin 1 1 0.1 498094
|
||||
fix 3 all enforce2d
|
||||
|
||||
# equilibration run
|
||||
|
||||
thermo 1000
|
||||
run 5000
|
||||
Memory usage per processor = 2.07097 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -1.56492 0 -0.56617 -1.535262
|
||||
1000 0.9455393 -1.573329 0 -0.62897162 0.91884199
|
||||
2000 1.0359047 -1.6229551 0 -0.58834528 0.96136682
|
||||
3000 1.0171488 -1.5468681 0 -0.53099077 1.1078235
|
||||
4000 1.0040221 -1.5977142 0 -0.59494717 0.92428924
|
||||
5000 0.95883045 -1.6087309 0 -0.65109902 0.92015626
|
||||
Loop time of 0.995848 on 1 procs for 5000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.530232 (53.2443)
|
||||
Neigh time (%) = 0.155753 (15.6403)
|
||||
Comm time (%) = 0.0214312 (2.15206)
|
||||
Outpt time (%) = 5.38826e-05 (0.00541073)
|
||||
Other time (%) = 0.288377 (28.958)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 266 ave 266 max 266 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5604 ave 5604 max 5604 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5604
|
||||
Ave neighs/atom = 7.005
|
||||
Neighbor list builds = 548
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 1
|
||||
unfix 2
|
||||
|
||||
# turn on NEMD shear and equilibrate some more
|
||||
|
||||
velocity all scale $t
|
||||
velocity all scale 1
|
||||
|
||||
variable xyrate equal ${srate}/lx
|
||||
variable xyrate equal 2.7000000000000001776/lx
|
||||
|
||||
fix 1 all nvt/sllod temp $t $t 0.1
|
||||
fix 1 all nvt/sllod temp 1 $t 0.1
|
||||
fix 1 all nvt/sllod temp 1 1 0.1
|
||||
fix 2 all deform 1 xy erate ${xyrate} remap v
|
||||
fix 2 all deform 1 xy erate 0.07394254526319743448 remap v
|
||||
fix 4 all ave/spatial 20 250 5000 y center 0.05 vx units reduced file profile.nemd.2d
|
||||
|
||||
compute usual all temp
|
||||
compute tilt all temp/deform
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step temp c_usual epair etotal press pxy
|
||||
thermo_modify temp tilt
|
||||
run 50000
|
||||
Memory usage per processor = 2.07189 Mbytes
|
||||
Step Temp usual E_pair TotEng Press Pxy
|
||||
5000 2.2074694 1 -1.6087309 0.59597912 1.6684031 -0.13173607
|
||||
6000 0.91633679 1.0719617 -1.6395918 -0.72440047 0.75849191 -0.095097981
|
||||
7000 1.0124825 1.1977616 -1.6934341 -0.68221723 0.70703149 -0.15913906
|
||||
8000 1.0360742 1.244051 -1.6664702 -0.63169111 0.87208594 -0.17196758
|
||||
9000 0.97397154 1.2397496 -1.6727765 -0.7000224 0.80220669 -0.11127356
|
||||
10000 0.95658497 1.2726404 -1.6735904 -0.71820119 0.67518534 0.021843949
|
||||
11000 0.99924023 1.3580428 -1.67571 -0.67771886 0.70353983 -0.095458782
|
||||
12000 1.0433584 1.3936154 -1.6710176 -0.6289634 0.78515023 -0.10560886
|
||||
13000 1.0405816 1.4490361 -1.6830775 -0.64379669 0.61832448 -0.11781994
|
||||
14000 1.0497802 1.4357015 -1.6534549 -0.60498685 0.76907329 0.017545708
|
||||
15000 0.96121525 1.3821511 -1.6498177 -0.68980398 0.95020534 -0.080877133
|
||||
16000 1.0267815 1.4361052 -1.6538729 -0.62837492 0.68232896 -0.070333365
|
||||
17000 0.93630695 1.3935392 -1.6232359 -0.68809929 0.76153713 0.0065771149
|
||||
18000 1.0096924 1.5362618 -1.6690032 -0.66057292 0.74673844 -0.0020401284
|
||||
19000 0.98814671 1.4707103 -1.6447486 -0.65783707 0.72488074 -0.13287245
|
||||
20000 0.99667627 1.5457608 -1.6408152 -0.64538473 0.60598401 -0.0076374847
|
||||
21000 0.98153893 1.5408205 -1.6148102 -0.63449823 0.80827079 -0.13251983
|
||||
22000 1.0074242 1.6101043 -1.6422641 -0.63609914 0.90042046 -0.24385712
|
||||
23000 0.95365942 1.5736051 -1.6412154 -0.68874806 0.8559935 -0.2467715
|
||||
24000 0.98446077 1.5616505 -1.6395606 -0.65633045 0.73483641 -0.08920475
|
||||
25000 1.0485516 1.6856359 -1.6399653 -0.5927244 0.84977844 -0.075926647
|
||||
26000 0.96582655 1.5721629 -1.5882566 -0.62363728 0.81869074 0.090152592
|
||||
27000 0.97557823 1.6668575 -1.6191458 -0.64478708 0.91081614 -0.19376266
|
||||
28000 1.0303654 1.6964024 -1.6092391 -0.5801616 0.86334845 -0.17578668
|
||||
29000 1.0622338 1.7710626 -1.6229948 -0.5620888 0.99336949 -0.14536132
|
||||
30000 0.96943779 1.6600645 -1.6139092 -0.6456832 0.9989094 -0.02138527
|
||||
31000 0.93832908 1.6925042 -1.6176446 -0.68048846 0.95346065 -0.17742851
|
||||
32000 0.9875824 1.725668 -1.6119922 -0.62564431 0.96558919 -0.043195696
|
||||
33000 0.99760198 1.7058006 -1.6052067 -0.60885172 0.98003863 -0.1333913
|
||||
34000 1.0279367 1.7569574 -1.599245 -0.5725932 0.92585533 -0.16404413
|
||||
35000 0.93404083 1.7440669 -1.6103769 -0.67750362 0.85837384 -0.23365559
|
||||
36000 1.050384 1.8439426 -1.6563916 -0.60732054 0.67392288 -0.10063943
|
||||
37000 0.94243088 1.7640322 -1.6138567 -0.6726039 0.96591044 -0.027194268
|
||||
38000 0.98755975 1.8113344 -1.6079596 -0.62163426 1.0223699 -0.201769
|
||||
39000 1.0420603 1.8627119 -1.5973478 -0.55659 1.0381788 0.12071081
|
||||
40000 1.0335545 1.8837126 -1.5851743 -0.5529117 0.94822902 -0.10987028
|
||||
41000 0.94213103 1.8188004 -1.6049587 -0.66400536 0.97923033 0.01154085
|
||||
42000 1.0356435 1.8901318 -1.6212526 -0.58690373 0.95585859 -0.19557187
|
||||
43000 0.99015606 1.8799525 -1.6090628 -0.62014448 0.9274227 -0.2300794
|
||||
44000 1.0161294 1.9551452 -1.6180455 -0.60318623 1.0355228 -0.12706459
|
||||
45000 0.98674382 1.8916077 -1.6468656 -0.66135521 0.78299308 -0.15774308
|
||||
46000 1.0113469 1.9533202 -1.5957721 -0.58568941 0.78737351 0.13820702
|
||||
47000 1.0571363 1.9631114 -1.5772356 -0.52142074 0.95792606 0.029844288
|
||||
48000 0.94855706 1.8697175 -1.6015863 -0.65421497 0.90993104 -0.34180657
|
||||
49000 1.0607674 1.9704564 -1.5868247 -0.52738329 1.0716947 -0.034892185
|
||||
50000 0.97263672 1.9338729 -1.6082924 -0.63687146 1.0235045 -0.16412663
|
||||
51000 1.0378868 1.9671463 -1.5809392 -0.54434973 1.1981016 0.057155145
|
||||
52000 1.005245 1.9432386 -1.6053723 -0.60138379 0.96669621 -0.04065554
|
||||
53000 1.0051888 1.9494803 -1.592364 -0.58843173 0.94235557 -0.082756851
|
||||
54000 0.98792555 1.9333497 -1.5977723 -0.6110817 1.0539616 -0.052439197
|
||||
55000 1.0215148 1.9761517 -1.6026169 -0.58237902 0.98461466 -0.014054852
|
||||
Loop time of 13.2512 on 1 procs for 50000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 5.62991 (42.486)
|
||||
Neigh time (%) = 3.31133 (24.9889)
|
||||
Comm time (%) = 0.333608 (2.51757)
|
||||
Outpt time (%) = 0.00183129 (0.0138198)
|
||||
Other time (%) = 3.97453 (29.9937)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 276 ave 276 max 276 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5608 ave 5608 max 5608 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5608
|
||||
Ave neighs/atom = 7.01
|
||||
Neighbor list builds = 11158
|
||||
Dangerous builds = 0
|
||||
|
||||
# data gathering run
|
||||
|
||||
variable visc equal -pxy/(v_srate/ly)
|
||||
fix vave all ave/time 10 100 1000 v_visc ave running start 56000
|
||||
|
||||
thermo_style custom step temp press pxy v_visc f_vave
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:664)
|
||||
thermo_modify temp tilt
|
||||
|
||||
#dump 1 all custom 10 dump.nemd.2d id type x y z vx
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 2.11211 Mbytes
|
||||
Step Temp Press Pxy visc vave
|
||||
55000 1.0215148 0.98406243 -0.015573121 0.2106111 0
|
||||
56000 0.97676391 0.7935725 -0.097217766 1.3147744 0.94442622
|
||||
57000 0.98121663 0.97189374 -0.09906427 1.3397466 1.0348472
|
||||
58000 0.99072249 1.0185041 -0.1107535 1.4978319 1.1148823
|
||||
59000 1.0339566 1.1930503 -0.11512608 1.5569667 1.136778
|
||||
60000 0.96659848 0.92099027 -0.040929962 0.55353737 1.1425378
|
||||
61000 0.91281753 0.94424526 0.0057649576 -0.077965366 1.1569145
|
||||
62000 0.94858877 1.0998838 -0.017149668 0.23193235 1.1483313
|
||||
63000 0.95337651 0.89712297 -0.11187696 1.5130256 1.2009105
|
||||
64000 1.0210948 0.9602771 -0.054478663 0.73677019 1.2148796
|
||||
65000 1.0504997 0.94778551 -0.15854746 2.1441981 1.2093498
|
||||
66000 0.98082278 1.0669108 -0.079622124 1.0768107 1.2394021
|
||||
67000 1.004502 1.0176002 0.0064462478 -0.087179144 1.2171347
|
||||
68000 0.92374901 0.71524627 -0.16232949 2.1953463 1.2280608
|
||||
69000 1.0515117 1.1458523 0.10895185 -1.4734664 1.2214747
|
||||
70000 1.0555502 1.076672 -0.042203866 0.57076567 1.19651
|
||||
71000 0.9770682 1.180182 -0.13504139 1.8263016 1.1565664
|
||||
72000 1.0086134 1.022067 -0.037398667 0.50578009 1.1850636
|
||||
73000 1.0162758 1.120033 -0.059765955 0.8082756 1.1911215
|
||||
74000 0.99405946 0.89203552 -0.24842296 3.3596755 1.1878296
|
||||
75000 0.98750361 0.94382542 -0.22651557 3.0633996 1.185964
|
||||
76000 1.0464263 1.2902475 -0.054604453 0.73847137 1.1830982
|
||||
77000 0.97443033 0.9748021 -0.0188378 0.25476266 1.1807479
|
||||
78000 1.0458063 1.0029976 -0.073834161 0.99853421 1.1713126
|
||||
79000 1.0144775 1.218542 0.062883654 -0.8504394 1.1810856
|
||||
80000 1.0114425 0.86457858 0.0071905047 -0.097244484 1.1826166
|
||||
81000 0.94134141 0.77988469 -0.12039379 1.6282073 1.1949499
|
||||
82000 1.0043004 1.1044886 -0.071274637 0.96391918 1.1858594
|
||||
83000 1.0183148 0.97315487 -0.17878927 2.4179486 1.1847614
|
||||
84000 1.0089223 0.94988998 -0.14706747 1.9889425 1.186726
|
||||
85000 0.99683237 1.1387674 -0.093287095 1.261616 1.1950365
|
||||
86000 0.98703013 0.90123949 -0.071666603 0.96922013 1.1994887
|
||||
87000 0.98715174 1.0031198 0.073329807 -0.99171332 1.2030095
|
||||
88000 0.98802533 0.780636 -0.18839651 2.547877 1.206866
|
||||
89000 0.98607737 1.0366379 -0.16016943 2.1661336 1.2122118
|
||||
90000 1.0210319 1.0157699 -0.036734636 0.49679972 1.2136124
|
||||
91000 1.0383205 1.0432409 -0.2294371 3.1029105 1.2119958
|
||||
92000 1.0552856 1.2186718 -0.013410875 0.18136886 1.2082849
|
||||
93000 1.0114907 1.075338 0.0035134444 -0.04751587 1.2094306
|
||||
94000 0.94044675 1.054018 0.085446493 -1.1555795 1.203052
|
||||
95000 1.0158089 0.97472916 -0.11967767 1.6185225 1.2030168
|
||||
96000 1.020383 0.89405366 -0.14288077 1.9323215 1.2030977
|
||||
97000 0.96955936 1.0480423 -0.11860582 1.6040268 1.2056096
|
||||
98000 1.0091452 0.84288535 -0.1289184 1.7434942 1.1994042
|
||||
99000 0.99665723 1.0303263 -0.02254625 0.3049158 1.194661
|
||||
100000 0.94019285 0.98342349 -0.069073187 0.93414673 1.1935304
|
||||
101000 1.0351616 1.0994068 -0.089112502 1.2051587 1.1778161
|
||||
102000 0.94550389 1.0840839 -0.093572091 1.2654702 1.1855211
|
||||
103000 1.0384124 1.0513178 -0.053925313 0.72928668 1.1787243
|
||||
104000 1.0561611 0.87476291 -0.13807613 1.8673434 1.1807725
|
||||
105000 1.0046808 0.95999328 0.015725114 -0.21266665 1.1820494
|
||||
Loop time of 13.826 on 1 procs for 50000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 5.72616 (41.4159)
|
||||
Neigh time (%) = 3.64084 (26.3333)
|
||||
Comm time (%) = 0.359706 (2.60167)
|
||||
Outpt time (%) = 0.0011127 (0.00804788)
|
||||
Other time (%) = 4.09817 (29.6411)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 264 ave 264 max 264 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5616 ave 5616 max 5616 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5616
|
||||
Ave neighs/atom = 7.02
|
||||
Neighbor list builds = 12198
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,216 +0,0 @@
|
|||
LAMMPS (10 Sep 2013)
|
||||
# sample LAMMPS input script for viscosity of 2d LJ liquid
|
||||
# use shearing wall, thermostat via fix langevin
|
||||
|
||||
# settings
|
||||
|
||||
variable x equal 20
|
||||
variable y equal 20
|
||||
variable ylo equal -2.5
|
||||
variable yhi equal 23
|
||||
|
||||
variable rho equal 0.6
|
||||
variable t equal 1.0
|
||||
variable rc equal 2.5
|
||||
|
||||
variable srate equal 2.7
|
||||
|
||||
# problem setup
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
lattice sq2 ${rho}
|
||||
lattice sq2 0.5999999999999999778
|
||||
Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
|
||||
region simbox block 0 $x ${ylo} ${yhi} -0.1 0.1
|
||||
region simbox block 0 20 ${ylo} ${yhi} -0.1 0.1
|
||||
region simbox block 0 20 -2.5 ${yhi} -0.1 0.1
|
||||
region simbox block 0 20 -2.5 23 -0.1 0.1
|
||||
create_box 3 simbox
|
||||
Created orthogonal box = (0 -4.56435 -0.182574) to (36.5148 41.9921 0.182574)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 1020 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
pair_style lj/cut ${rc}
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1 1
|
||||
|
||||
region lower block INF INF INF 0.0 INF INF
|
||||
region upper block INF INF $y INF INF INF
|
||||
region upper block INF INF 20 INF INF INF
|
||||
group lower region lower
|
||||
120 atoms in group lower
|
||||
group upper region upper
|
||||
120 atoms in group upper
|
||||
set group lower type 2
|
||||
120 settings made for type
|
||||
set group upper type 3
|
||||
120 settings made for type
|
||||
group wall union lower upper
|
||||
240 atoms in group wall
|
||||
group flow subtract all wall
|
||||
780 atoms in group flow
|
||||
|
||||
velocity flow create $t 97287
|
||||
velocity flow create 1 97287
|
||||
velocity upper set ${srate} 0.0 0.0 units box
|
||||
velocity upper set 2.7000000000000001776 0.0 0.0 units box
|
||||
|
||||
compute thermal flow temp/partial 0 1 0
|
||||
compute flow flow temp
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 flow langevin $t $t 0.1 498094
|
||||
fix 2 flow langevin 1 $t 0.1 498094
|
||||
fix 2 flow langevin 1 1 0.1 498094
|
||||
fix_modify 2 temp thermal
|
||||
|
||||
fix 3 wall setforce 0.0 0.0 0.0
|
||||
fix 4 flow ave/spatial 20 500 10000 y center 0.05 vx units reduced file profile.wall.2d
|
||||
fix 5 all enforce2d
|
||||
|
||||
# equilibration run
|
||||
|
||||
variable ybox equal $y*ylat
|
||||
variable ybox equal 20*ylat
|
||||
compute tilt flow temp/ramp vx 0 ${srate} y 0 ${ybox} units box
|
||||
compute tilt flow temp/ramp vx 0 2.7000000000000001776 y 0 ${ybox} units box
|
||||
compute tilt flow temp/ramp vx 0 2.7000000000000001776 y 0 36.514837167011073404 units box
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step temp c_tilt epair etotal press pxy
|
||||
|
||||
run 20000
|
||||
Memory usage per processor = 2.07358 Mbytes
|
||||
Step Temp tilt E_pair TotEng Press Pxy
|
||||
0 1.1937193 2.1893943 -1.4419854 -0.24943634 -0.78936698 0.014349737
|
||||
1000 1.3454512 1.9300306 -1.5968842 -0.25275207 0.66766599 -0.14162185
|
||||
2000 1.4039236 1.7347077 -1.5342253 -0.13167808 1.0083521 0.018815371
|
||||
3000 1.3819158 1.5842676 -1.524631 -0.14406998 0.97986119 -0.20808108
|
||||
4000 1.4881542 1.5610517 -1.5931464 -0.10645124 0.62306586 -0.033136726
|
||||
5000 1.5698331 1.5343155 -1.4364232 0.13187076 1.5429086 0.04099089
|
||||
6000 1.5016907 1.3826377 -1.5745056 -0.074287159 0.89913208 -0.17399314
|
||||
7000 1.5675532 1.3910161 -1.5675986 -0.0015822389 0.88703243 -0.024467694
|
||||
8000 1.5310724 1.2722437 -1.5156796 0.01389173 1.1371195 -0.16555072
|
||||
9000 1.6032459 1.2470143 -1.5962343 0.0054397805 0.77091045 -0.086815594
|
||||
10000 1.6039245 1.2027956 -1.4895158 0.11283619 1.3679611 0.11825916
|
||||
11000 1.6678981 1.2385666 -1.5499806 0.11628229 1.0490591 0.0051108128
|
||||
12000 1.6356227 1.1497443 -1.5538343 0.080184906 1.0649052 0.040263125
|
||||
13000 1.7271885 1.2038792 -1.4858355 0.23965967 1.4062221 -0.26024536
|
||||
14000 1.7125742 1.1453219 -1.5872938 0.12360137 0.88981816 -0.09475299
|
||||
15000 1.697457 1.1240109 -1.4765483 0.21924452 1.3295682 0.071859191
|
||||
16000 1.7020133 1.0993042 -1.5531753 0.14716935 1.0382104 -0.036836887
|
||||
17000 1.776422 1.1390987 -1.5823549 0.19232551 1.0805974 0.10662874
|
||||
18000 1.7459818 1.0439137 -1.5078975 0.23637253 1.313287 -0.082282891
|
||||
19000 1.838868 1.1156637 -1.5844104 0.25265482 1.0841384 -0.10556118
|
||||
20000 1.7992553 1.0250579 -1.5002936 0.29719771 1.3325389 0.16740981
|
||||
Loop time of 5.02844 on 1 procs for 20000 steps with 1020 atoms
|
||||
|
||||
Pair time (%) = 2.58723 (51.4519)
|
||||
Neigh time (%) = 0.77584 (15.429)
|
||||
Comm time (%) = 0.099901 (1.98672)
|
||||
Outpt time (%) = 0.000553131 (0.011)
|
||||
Other time (%) = 1.56492 (31.1213)
|
||||
|
||||
Nlocal: 1020 ave 1020 max 1020 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 323 ave 323 max 323 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7032 ave 7032 max 7032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7032
|
||||
Ave neighs/atom = 6.89412
|
||||
Neighbor list builds = 3072
|
||||
Dangerous builds = 0
|
||||
|
||||
# data gathering run
|
||||
|
||||
variable visc equal -pxy/(v_srate/ly)
|
||||
fix vave all ave/time 1000 1 1000 v_visc ave running
|
||||
|
||||
thermo_style custom step temp pxy v_visc f_vave
|
||||
thermo_modify temp tilt
|
||||
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:438)
|
||||
|
||||
#dump 1 all custom 1000 dump.wall.2d id type x y z
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 2.11173 Mbytes
|
||||
Step Temp Pxy visc vave
|
||||
20000 1.0250579 0.18425325 -3.1771004 -3.1771004
|
||||
21000 1.032232 -0.011301665 0.19487594 -1.4911123
|
||||
22000 1.0813633 -0.11758517 2.0275349 -0.31822987
|
||||
23000 1.0220607 -0.25775248 4.4444563 0.87244166
|
||||
24000 1.0210253 -0.068163349 1.1753486 0.93302306
|
||||
25000 1.0177923 -0.021423703 0.36941143 0.83908779
|
||||
26000 1.0382206 -0.21638355 3.731127 1.2522363
|
||||
27000 1.0385115 -0.12852776 2.2162193 1.3727341
|
||||
28000 1.0003333 -0.15923771 2.7457545 1.5252919
|
||||
29000 1.0135986 0.022866973 -0.3942979 1.333333
|
||||
30000 1.0194233 0.063159972 -1.0890748 1.1131141
|
||||
31000 1.0514567 -0.2541318 4.3820244 1.3855233
|
||||
32000 1.0285306 -0.054192652 0.93445026 1.3508253
|
||||
33000 1.0071874 0.01731204 -0.29851354 1.2330154
|
||||
34000 1.0322195 -0.0049804328 0.085878187 1.1565396
|
||||
35000 1.0173715 0.14221616 -2.45225 0.93099026
|
||||
36000 1.0409851 -0.23434525 4.0408426 1.1139228
|
||||
37000 1.0664089 -0.027817311 0.47965716 1.0786858
|
||||
38000 0.99623633 0.11484829 -1.9803425 0.91768428
|
||||
39000 1.0449413 -0.023397198 0.40344064 0.8919721
|
||||
40000 0.9563429 0.0041168584 -0.070987474 0.84611688
|
||||
41000 1.0382254 -0.33271224 5.7369962 1.0684296
|
||||
42000 1.0321466 0.031491943 -0.54301928 0.99836659
|
||||
43000 1.0350994 -0.10776809 1.8582579 1.0341954
|
||||
44000 1.0488543 -0.12171179 2.0986907 1.0767752
|
||||
45000 0.96826694 0.061744254 -1.0646634 0.99441218
|
||||
46000 1.0756992 -0.16891801 2.912673 1.0654589
|
||||
47000 1.029474 -0.029124844 0.50220311 1.0453426
|
||||
48000 1.0457638 0.23801238 -4.1040754 0.86777646
|
||||
49000 1.016492 -0.058257033 1.0045329 0.87233501
|
||||
50000 1.0220214 -0.11109438 1.9156134 0.90598915
|
||||
51000 1.0346746 -0.19761354 3.4074736 0.98416054
|
||||
52000 1.0209176 -0.017517632 0.30205859 0.96349078
|
||||
53000 0.93831183 0.069226265 -1.1936766 0.90004468
|
||||
54000 0.97965871 -0.090969867 1.5686041 0.91914638
|
||||
55000 1.0079917 0.035017794 -0.60381594 0.87684187
|
||||
56000 1.0115963 -0.22451618 3.8713589 0.95777476
|
||||
57000 1.017181 -0.10151542 1.7504423 0.97863444
|
||||
58000 0.99997602 0.095913805 -1.653853 0.91113476
|
||||
59000 1.0264522 -0.14591873 2.5160939 0.95125874
|
||||
60000 0.96275934 -0.031236122 0.53860812 0.94119409
|
||||
61000 1.0350612 -0.16189857 2.7916362 0.98525223
|
||||
62000 1.0187115 -0.072384719 1.2481382 0.99136586
|
||||
63000 1.0180989 0.16057484 -2.7688109 0.9059073
|
||||
64000 0.94578895 -0.12881896 2.2212405 0.93513692
|
||||
65000 1.0563618 -0.011446086 0.19736621 0.91909843
|
||||
66000 1.0213837 -0.20130056 3.4710492 0.97339525
|
||||
67000 1.0426376 -0.053212874 0.91755585 0.97223193
|
||||
68000 0.96934378 0.1068193 -1.8418977 0.91480072
|
||||
69000 1.0618645 -0.10864818 1.8734334 0.93397337
|
||||
70000 0.97359099 -0.090976899 1.5687254 0.94641949
|
||||
Loop time of 12.7119 on 1 procs for 50000 steps with 1020 atoms
|
||||
|
||||
Pair time (%) = 6.47588 (50.9434)
|
||||
Neigh time (%) = 2.05525 (16.1679)
|
||||
Comm time (%) = 0.257193 (2.02324)
|
||||
Outpt time (%) = 0.000914574 (0.00719461)
|
||||
Other time (%) = 3.92268 (30.8583)
|
||||
|
||||
Nlocal: 1020 ave 1020 max 1020 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 320 ave 320 max 320 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7007 ave 7007 max 7007 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7007
|
||||
Ave neighs/atom = 6.86961
|
||||
Neighbor list builds = 8152
|
||||
Dangerous builds = 0
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -1,318 +0,0 @@
|
|||
# Spatial-averaged data for fix 4 and group all
|
||||
# Timestep Number-of-bins
|
||||
# Bin Coord Ncount vx
|
||||
10000 20
|
||||
1 0.025 10.836 -0.399077
|
||||
2 0.075 10.604 -0.276506
|
||||
3 0.125 9.964 -0.130358
|
||||
4 0.175 9.836 0.0298659
|
||||
5 0.225 9.996 0.261705
|
||||
6 0.275 9.904 0.400308
|
||||
7 0.325 10.124 0.488539
|
||||
8 0.375 10.364 0.494559
|
||||
9 0.425 9.492 0.719012
|
||||
10 0.475 9.76 0.752356
|
||||
11 0.525 10.048 0.825834
|
||||
12 0.575 9.948 0.943998
|
||||
13 0.625 10.152 0.971781
|
||||
14 0.675 9.456 1.19033
|
||||
15 0.725 9.648 1.34059
|
||||
16 0.775 10.048 1.47217
|
||||
17 0.825 10.296 1.68986
|
||||
18 0.875 9.808 1.9305
|
||||
19 0.925 9.672 2.03366
|
||||
20 0.975 10.044 2.16562
|
||||
15000 20
|
||||
1 0.025 10.688 -0.147207
|
||||
2 0.075 9.652 0.0873591
|
||||
3 0.125 9.628 0.280867
|
||||
4 0.175 10.024 0.469866
|
||||
5 0.225 9.448 0.531886
|
||||
6 0.275 9.14 0.680575
|
||||
7 0.325 9.376 0.612824
|
||||
8 0.375 10.172 0.792848
|
||||
9 0.425 10.516 0.881513
|
||||
10 0.475 9.912 0.971669
|
||||
11 0.525 9.684 1.03514
|
||||
12 0.575 10.52 1.1952
|
||||
13 0.625 10.288 1.40896
|
||||
14 0.675 10.084 1.64886
|
||||
15 0.725 9.648 1.8295
|
||||
16 0.775 9.784 1.91017
|
||||
17 0.825 9.992 2.06543
|
||||
18 0.875 11 2.24571
|
||||
19 0.925 10.188 2.35937
|
||||
20 0.975 10.256 2.37847
|
||||
20000 20
|
||||
1 0.025 9.672 0.0416446
|
||||
2 0.075 10.236 0.118236
|
||||
3 0.125 10.076 0.26902
|
||||
4 0.175 10.336 0.302131
|
||||
5 0.225 10.524 0.575715
|
||||
6 0.275 9.84 0.674713
|
||||
7 0.325 9.844 0.718671
|
||||
8 0.375 9.676 0.912894
|
||||
9 0.425 10.044 1.13083
|
||||
10 0.475 9.852 1.33352
|
||||
11 0.525 10.184 1.40221
|
||||
12 0.575 9.532 1.42077
|
||||
13 0.625 9.52 1.5653
|
||||
14 0.675 9.788 1.68355
|
||||
15 0.725 10.252 1.85688
|
||||
16 0.775 10.092 2.06764
|
||||
17 0.825 10.228 2.3009
|
||||
18 0.875 10.064 2.44151
|
||||
19 0.925 9.836 2.60079
|
||||
20 0.975 10.404 2.64873
|
||||
25000 20
|
||||
1 0.025 9.852 0.106919
|
||||
2 0.075 10.056 0.23376
|
||||
3 0.125 10.1 0.379155
|
||||
4 0.175 10.376 0.393647
|
||||
5 0.225 9.8 0.699869
|
||||
6 0.275 9.472 0.833219
|
||||
7 0.325 9.86 0.988274
|
||||
8 0.375 9.892 1.05465
|
||||
9 0.425 9.788 1.11887
|
||||
10 0.475 9.62 1.32493
|
||||
11 0.525 9.86 1.45746
|
||||
12 0.575 10.412 1.53576
|
||||
13 0.625 10.3 1.63807
|
||||
14 0.675 9.74 1.79099
|
||||
15 0.725 10.124 1.89354
|
||||
16 0.775 10.312 1.96137
|
||||
17 0.825 10.264 2.05814
|
||||
18 0.875 9.776 2.32684
|
||||
19 0.925 9.972 2.53848
|
||||
20 0.975 10.424 2.69685
|
||||
30000 20
|
||||
1 0.025 10.048 0.172813
|
||||
2 0.075 9.684 0.356647
|
||||
3 0.125 9.98 0.452895
|
||||
4 0.175 10.112 0.582831
|
||||
5 0.225 10.116 0.71164
|
||||
6 0.275 10.496 0.743878
|
||||
7 0.325 10.332 0.807818
|
||||
8 0.375 9.976 0.954629
|
||||
9 0.425 10.32 1.08254
|
||||
10 0.475 10.648 1.16002
|
||||
11 0.525 9.832 1.32623
|
||||
12 0.575 10.056 1.49175
|
||||
13 0.625 10.568 1.70444
|
||||
14 0.675 10.36 1.87682
|
||||
15 0.725 10.216 1.97924
|
||||
16 0.775 9.12 2.17082
|
||||
17 0.825 9.472 2.31171
|
||||
18 0.875 9.432 2.40879
|
||||
19 0.925 9.448 2.53724
|
||||
20 0.975 9.784 2.65507
|
||||
35000 20
|
||||
1 0.025 9.588 -0.0114268
|
||||
2 0.075 9.812 0.114213
|
||||
3 0.125 10.08 0.282166
|
||||
4 0.175 10.124 0.450565
|
||||
5 0.225 9.668 0.705763
|
||||
6 0.275 9.756 0.867642
|
||||
7 0.325 9.968 0.986781
|
||||
8 0.375 9.532 1.07783
|
||||
9 0.425 11.088 1.17538
|
||||
10 0.475 10.456 1.40082
|
||||
11 0.525 10.208 1.44325
|
||||
12 0.575 10.224 1.54708
|
||||
13 0.625 9.86 1.6613
|
||||
14 0.675 10.1 1.8855
|
||||
15 0.725 10.096 1.95418
|
||||
16 0.775 10.448 2.07056
|
||||
17 0.825 9.764 2.27726
|
||||
18 0.875 9.768 2.32192
|
||||
19 0.925 9.676 2.47963
|
||||
20 0.975 9.784 2.65114
|
||||
40000 20
|
||||
1 0.025 9.624 0.152642
|
||||
2 0.075 10.044 0.218002
|
||||
3 0.125 10.32 0.358313
|
||||
4 0.175 10.348 0.50152
|
||||
5 0.225 10.156 0.611495
|
||||
6 0.275 10.144 0.783387
|
||||
7 0.325 9.96 0.827894
|
||||
8 0.375 10.02 0.961532
|
||||
9 0.425 10.16 1.08364
|
||||
10 0.475 9.928 1.2275
|
||||
11 0.525 10.472 1.39092
|
||||
12 0.575 9.952 1.58312
|
||||
13 0.625 9.884 1.69697
|
||||
14 0.675 10.084 1.9051
|
||||
15 0.725 9.876 2.05135
|
||||
16 0.775 9.548 2.21427
|
||||
17 0.825 9.224 2.27886
|
||||
18 0.875 9.724 2.38617
|
||||
19 0.925 10.416 2.5552
|
||||
20 0.975 10.116 2.6586
|
||||
45000 20
|
||||
1 0.025 9.852 0.064076
|
||||
2 0.075 10.544 0.27608
|
||||
3 0.125 10.056 0.370338
|
||||
4 0.175 10.1 0.447789
|
||||
5 0.225 10.312 0.68213
|
||||
6 0.275 10.272 0.818446
|
||||
7 0.325 9.68 0.877234
|
||||
8 0.375 9.276 0.964759
|
||||
9 0.425 9.852 1.13362
|
||||
10 0.475 9.772 1.27636
|
||||
11 0.525 9.78 1.34655
|
||||
12 0.575 9.784 1.48875
|
||||
13 0.625 10.312 1.68858
|
||||
14 0.675 9.796 1.8282
|
||||
15 0.725 9.848 2.01614
|
||||
16 0.775 9.968 2.08428
|
||||
17 0.825 10.108 2.17801
|
||||
18 0.875 10.468 2.37903
|
||||
19 0.925 10.152 2.57022
|
||||
20 0.975 10.068 2.64858
|
||||
50000 20
|
||||
1 0.025 10.124 0.141154
|
||||
2 0.075 10.3 0.2052
|
||||
3 0.125 10.28 0.33759
|
||||
4 0.175 10.14 0.560276
|
||||
5 0.225 9.444 0.643924
|
||||
6 0.275 9.752 0.697958
|
||||
7 0.325 9.34 0.747618
|
||||
8 0.375 9.748 0.980334
|
||||
9 0.425 9.284 1.20174
|
||||
10 0.475 10.056 1.31966
|
||||
11 0.525 10.792 1.45472
|
||||
12 0.575 10.464 1.55569
|
||||
13 0.625 9.608 1.66609
|
||||
14 0.675 9.864 1.6636
|
||||
15 0.725 9.616 1.93523
|
||||
16 0.775 9.856 2.11561
|
||||
17 0.825 10.532 2.1773
|
||||
18 0.875 10.432 2.35983
|
||||
19 0.925 10.04 2.56921
|
||||
20 0.975 10.328 2.67809
|
||||
55000 20
|
||||
1 0.025 9.988 0.0793328
|
||||
2 0.075 9.556 0.194601
|
||||
3 0.125 9.66 0.375439
|
||||
4 0.175 9.612 0.455153
|
||||
5 0.225 9.852 0.583524
|
||||
6 0.275 9.664 0.686215
|
||||
7 0.325 10.088 0.849693
|
||||
8 0.375 10.128 0.92951
|
||||
9 0.425 10.724 1.04653
|
||||
10 0.475 10.392 1.2107
|
||||
11 0.525 9.948 1.35153
|
||||
12 0.575 10.084 1.52836
|
||||
13 0.625 9.916 1.70397
|
||||
14 0.675 9.964 1.82689
|
||||
15 0.725 10.316 2.09441
|
||||
16 0.775 9.944 2.24536
|
||||
17 0.825 10.784 2.34225
|
||||
18 0.875 10.088 2.44322
|
||||
19 0.925 9.636 2.48491
|
||||
20 0.975 9.656 2.55414
|
||||
60000 20
|
||||
1 0.025 9.96 0.047115
|
||||
2 0.075 10.26 0.212481
|
||||
3 0.125 10.268 0.351187
|
||||
4 0.175 10.248 0.55909
|
||||
5 0.225 9.424 0.712023
|
||||
6 0.275 9.656 0.845879
|
||||
7 0.325 10.188 0.936569
|
||||
8 0.375 10.152 1.00841
|
||||
9 0.425 9.868 1.17115
|
||||
10 0.475 9.94 1.32462
|
||||
11 0.525 9.932 1.41957
|
||||
12 0.575 10.284 1.5691
|
||||
13 0.625 10.384 1.73107
|
||||
14 0.675 10.128 1.83117
|
||||
15 0.725 9.94 1.97419
|
||||
16 0.775 9.98 1.98431
|
||||
17 0.825 10.432 2.0473
|
||||
18 0.875 9.488 2.27662
|
||||
19 0.925 9.672 2.41164
|
||||
20 0.975 9.796 2.6035
|
||||
65000 20
|
||||
1 0.025 9.74 0.0899601
|
||||
2 0.075 9.532 0.311245
|
||||
3 0.125 10.08 0.369908
|
||||
4 0.175 10.084 0.542591
|
||||
5 0.225 10.492 0.635404
|
||||
6 0.275 9.764 0.87502
|
||||
7 0.325 9.892 0.960343
|
||||
8 0.375 10.444 0.995971
|
||||
9 0.425 10.32 1.07926
|
||||
10 0.475 10.064 1.26734
|
||||
11 0.525 9.328 1.44599
|
||||
12 0.575 10.076 1.50308
|
||||
13 0.625 10.364 1.67151
|
||||
14 0.675 10.24 1.75996
|
||||
15 0.725 9.864 1.97691
|
||||
16 0.775 10.628 2.02706
|
||||
17 0.825 9.592 2.16103
|
||||
18 0.875 9.956 2.2777
|
||||
19 0.925 10.08 2.46948
|
||||
20 0.975 9.46 2.6069
|
||||
70000 20
|
||||
1 0.025 9.976 0.0147053
|
||||
2 0.075 9.104 0.177408
|
||||
3 0.125 9.876 0.334736
|
||||
4 0.175 9.108 0.431367
|
||||
5 0.225 9.628 0.430401
|
||||
6 0.275 9.8 0.705149
|
||||
7 0.325 9.984 0.81309
|
||||
8 0.375 9.548 1.14183
|
||||
9 0.425 9.92 1.24921
|
||||
10 0.475 10.168 1.36408
|
||||
11 0.525 9.672 1.51903
|
||||
12 0.575 9.928 1.58713
|
||||
13 0.625 10.644 1.80895
|
||||
14 0.675 10.36 1.89924
|
||||
15 0.725 11.2 1.95066
|
||||
16 0.775 10.432 2.0529
|
||||
17 0.825 10.556 2.16293
|
||||
18 0.875 10.288 2.33999
|
||||
19 0.925 10.024 2.46666
|
||||
20 0.975 9.784 2.48512
|
||||
75000 20
|
||||
1 0.025 11.068 -0.0794288
|
||||
2 0.075 9.36 0.00437318
|
||||
3 0.125 9.912 0.209129
|
||||
4 0.175 9.852 0.371685
|
||||
5 0.225 9.748 0.61405
|
||||
6 0.275 9.42 0.84766
|
||||
7 0.325 9.436 1.04793
|
||||
8 0.375 9.448 1.18468
|
||||
9 0.425 9.684 1.30239
|
||||
10 0.475 10.336 1.32691
|
||||
11 0.525 9.98 1.45044
|
||||
12 0.575 9.564 1.54959
|
||||
13 0.625 9.948 1.65904
|
||||
14 0.675 10.144 1.84151
|
||||
15 0.725 10.828 1.97182
|
||||
16 0.775 10.44 2.18145
|
||||
17 0.825 10 2.26817
|
||||
18 0.875 10.032 2.33792
|
||||
19 0.925 10.872 2.44723
|
||||
20 0.975 9.928 2.51081
|
||||
80000 20
|
||||
1 0.025 10.404 0.144425
|
||||
2 0.075 9.8 0.209658
|
||||
3 0.125 9.884 0.368581
|
||||
4 0.175 9.856 0.497307
|
||||
5 0.225 9.672 0.656497
|
||||
6 0.275 9.596 0.76955
|
||||
7 0.325 9.26 0.905718
|
||||
8 0.375 9.24 0.994601
|
||||
9 0.425 10.112 1.09254
|
||||
10 0.475 10.08 1.30981
|
||||
11 0.525 10.248 1.50662
|
||||
12 0.575 9.984 1.65788
|
||||
13 0.625 10.196 1.65357
|
||||
14 0.675 10.38 1.8222
|
||||
15 0.725 10.54 1.94923
|
||||
16 0.775 10.128 2.03795
|
||||
17 0.825 9.964 2.06985
|
||||
18 0.875 10.344 2.24552
|
||||
19 0.925 10.324 2.47268
|
||||
20 0.975 9.988 2.65924
|
||||
|
|
@ -1,66 +0,0 @@
|
|||
# Spatial-averaged data for fix 4 and group flow
|
||||
# Timestep Number-of-bins
|
||||
# Bin Coord Ncount vx
|
||||
10000 20
|
||||
1 0.025 0 0
|
||||
2 0.075 0 0
|
||||
3 0.125 44.736 0.0137168
|
||||
4 0.175 52.768 0.000823768
|
||||
5 0.225 52.386 -0.0464089
|
||||
6 0.275 50.08 -0.0171689
|
||||
7 0.325 50.766 0.0646337
|
||||
8 0.375 49.926 0.0236193
|
||||
9 0.425 49.936 0.00902389
|
||||
10 0.475 48.83 0.0831392
|
||||
11 0.525 51.634 0.207552
|
||||
12 0.575 51.838 0.304933
|
||||
13 0.625 51.478 0.440003
|
||||
14 0.675 51.064 0.664912
|
||||
15 0.725 51.7 0.965185
|
||||
16 0.775 50.696 1.33011
|
||||
17 0.825 50.158 1.91659
|
||||
18 0.875 22.004 2.48907
|
||||
19 0.925 0 0
|
||||
20 0.975 0 0
|
||||
20000 20
|
||||
1 0.025 0 0
|
||||
2 0.075 0 0
|
||||
3 0.125 46.916 0.00038885
|
||||
4 0.175 51.466 0.00426006
|
||||
5 0.225 51.59 0.0437146
|
||||
6 0.275 50.992 0.146071
|
||||
7 0.325 49.362 0.189165
|
||||
8 0.375 50.15 0.314185
|
||||
9 0.425 50.588 0.416247
|
||||
10 0.475 51.872 0.553248
|
||||
11 0.525 52.706 0.721681
|
||||
12 0.575 49.972 0.954591
|
||||
13 0.625 49.772 1.22897
|
||||
14 0.675 50.346 1.4828
|
||||
15 0.725 50.27 1.67461
|
||||
16 0.775 50.746 1.97176
|
||||
17 0.825 49.66 2.37006
|
||||
18 0.875 23.592 2.61566
|
||||
19 0.925 0 0
|
||||
20 0.975 0 0
|
||||
30000 20
|
||||
1 0.025 0 0
|
||||
2 0.075 0 0
|
||||
3 0.125 45.556 0.0314223
|
||||
4 0.175 53.314 0.158033
|
||||
5 0.225 52.62 0.229134
|
||||
6 0.275 53.248 0.334276
|
||||
7 0.325 51.458 0.483216
|
||||
8 0.375 50.16 0.566574
|
||||
9 0.425 51.626 0.716339
|
||||
10 0.475 50.308 0.906974
|
||||
11 0.525 48.312 1.11176
|
||||
12 0.575 47.028 1.28076
|
||||
13 0.625 47.048 1.53105
|
||||
14 0.675 47.104 1.80028
|
||||
15 0.725 51.628 2.04613
|
||||
16 0.775 52.696 2.28624
|
||||
17 0.825 52.696 2.5213
|
||||
18 0.875 25.198 2.67761
|
||||
19 0.925 0 0
|
||||
20 0.975 0 0
|
||||
Loading…
Reference in New Issue