forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11548 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
c02bc566ad
commit
6b0f446cfd
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LAMMPS (1 Feb 2014)
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# sample LAMMPS input script for viscosity of 2d LJ liquid
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# Green-Kubo method via fix ave/correlate
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# settings
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variable x equal 20
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variable y equal 20
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variable rho equal 0.6
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variable t equal 1.0
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variable rc equal 2.5
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variable p equal 400 # correlation length
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variable s equal 5 # sample interval
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variable d equal $p*$s # dump interval
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variable d equal 400*$s
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variable d equal 400*5
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# problem setup
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units lj
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dimension 2
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atom_style atomic
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neigh_modify delay 0 every 1
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lattice sq2 ${rho}
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lattice sq2 0.6
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Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
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region simbox block 0 $x 0 $y -0.1 0.1
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region simbox block 0 20 0 $y -0.1 0.1
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region simbox block 0 20 0 20 -0.1 0.1
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create_box 1 simbox
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Created orthogonal box = (0 0 -0.182574) to (36.5148 36.5148 0.182574)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 800 atoms
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pair_style lj/cut ${rc}
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pair_style lj/cut 2.5
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pair_coeff * * 1 1
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mass * 1.0
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velocity all create $t 97287
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velocity all create 1 97287
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# equilibration run
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fix 1 all nve
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fix 2 all langevin $t $t 0.1 498094
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fix 2 all langevin 1 $t 0.1 498094
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fix 2 all langevin 1 1 0.1 498094
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fix 3 all enforce2d
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thermo $d
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thermo 2000
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run 10000
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Memory usage per processor = 2.06394 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 1.0384043 -1.6029205 0 -0.5658142 0.82862869
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8000 1.0288194 -1.5760462 0 -0.54851284 1.1299693
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10000 0.97521893 -1.5752855 0 -0.60128557 1.0982639
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Loop time of 1.72441 on 1 procs for 10000 steps with 800 atoms
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Pair time (%) = 0.929897 (53.9255)
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Neigh time (%) = 0.203868 (11.8225)
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Comm time (%) = 0.0357857 (2.07524)
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Outpt time (%) = 5.60284e-05 (0.00324913)
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Other time (%) = 0.554805 (32.1736)
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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: 261 ave 261 max 261 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5617 ave 5617 max 5617 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5617
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Ave neighs/atom = 7.02125
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Neighbor list builds = 1101
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Dangerous builds = 0
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velocity all scale $t
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velocity all scale 1
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unfix 2
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# Green-Kubo viscosity calculation
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reset_timestep 0
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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])*33.3333333333333
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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 = 2.06394 Mbytes
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Step Temp Press Pxy v11
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0 1 1.1131139 -0.062970733 0.066088554
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2000 1.0080895 1.0200888 -0.11243616 -1.2606591
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4000 0.99653513 1.0745982 -0.0075361431 -1.2260153
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6000 1.015614 1.0288859 -0.045052789 2.2423387
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8000 1.0480587 1.0090528 -0.16941968 1.4483022
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10000 1.0340413 0.8935734 -0.016265599 1.367264
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12000 1.0208142 0.98827028 -0.098494798 0.96391762
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14000 1.0063108 1.1900869 0.041555635 0.71920668
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16000 1.0104133 1.0341648 -0.08539107 0.87216885
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18000 1.0324239 0.78956816 -0.022393354 0.99812938
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20000 0.98065939 1.1290253 0.088823616 0.86856675
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22000 1.0456522 0.79585972 -0.10649734 1.3811196
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24000 1.0120651 1.0552123 0.21725489 1.648588
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26000 1.0441983 0.959829 0.0053239549 1.6192642
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28000 0.9936521 1.1033308 -0.0013213764 1.4830182
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30000 1.0106141 1.0845812 0.048019524 1.3015283
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32000 1.0138237 0.96535384 -0.18328359 1.1659494
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34000 0.99897229 1.2265577 -0.057168503 1.3064819
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36000 0.98508691 1.1289173 -0.18839382 1.5336228
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38000 1.0419001 0.79249301 -0.20846158 1.4200528
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40000 1.0152017 0.98214979 -0.0067504119 1.3792256
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42000 1.0113905 1.0421477 -0.047659129 1.3414456
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44000 1.0201365 1.112008 0.01373301 1.3159903
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46000 1.018482 0.93142144 -0.10476936 1.3358778
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48000 1.0362661 0.77862744 -0.073200405 1.2925615
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50000 1.0200063 0.96817572 -0.082635361 1.2477558
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52000 1.018602 1.0281262 0.059387055 1.253828
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54000 1.0465938 0.78372671 -0.04203004 1.2411918
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56000 1.0376258 1.031501 -0.043675881 1.3662686
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58000 0.97830162 1.239229 0.033252127 1.2677821
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60000 0.99938589 1.2023844 0.05306354 1.191899
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62000 1.010291 0.93962979 0.047429505 1.0726624
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64000 1.0233048 0.93855809 0.17161686 1.0641676
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66000 1.0124208 1.0309115 -0.0040419968 1.0550472
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68000 0.98507874 1.0281731 -0.090367158 1.070317
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70000 1.0012103 1.0065752 0.11646809 1.2306811
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72000 1.0257593 0.94487824 0.047164906 1.2402116
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74000 0.99773444 1.0006634 -0.16947105 1.3458531
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76000 0.99053502 1.1802621 -0.011315672 1.4050256
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78000 1.0266873 0.92896952 0.053862201 1.4183056
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80000 1.0181396 1.0028774 -0.1669873 1.3918642
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82000 1.0183891 1.0045513 0.12750581 1.3598925
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84000 1.0054008 1.1361355 0.11127961 1.3235664
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86000 1.0153982 1.0270658 0.032996007 1.244148
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88000 1.0089441 0.94065248 -0.14958385 1.2504534
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90000 1.0090826 0.96386446 0.04002849 1.19906
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92000 0.98701529 1.0170739 0.048669738 1.230085
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94000 1.0271895 0.90965645 0.16524668 1.2111807
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96000 1.0588564 0.64666046 -0.012052311 1.1865422
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98000 1.01362 1.02233 0.015426298 1.198456
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100000 0.99253832 1.1498855 -0.11430916 1.1821222
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102000 1.0260594 0.8604477 -0.038050842 1.1482599
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104000 1.0248424 1.0639555 -0.08295859 1.1390154
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106000 1.0069076 1.2491555 0.010334731 1.1352025
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108000 1.0350323 0.9938777 0.028015622 1.1395354
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110000 1.0090965 1.0811591 -0.069761835 1.1641264
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112000 0.98126774 1.2677506 0.03105149 1.1417489
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114000 1.0053548 1.05943 -0.053492802 1.1435347
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116000 1.0116531 1.1377687 0.08984011 1.1290702
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118000 1.0441155 0.94024004 0.069880409 1.1352496
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120000 0.99682009 1.1603848 -0.09404725 1.2100588
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122000 1.0155742 1.0078645 -0.027651839 1.173532
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124000 0.99222072 1.1821546 -0.0308041 1.2037919
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126000 1.0405098 1.155637 0.030664374 1.1715576
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128000 1.0187941 0.98070733 0.0059064696 1.2064639
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130000 1.0399447 0.99686501 0.14875158 1.26474
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132000 1.0409005 1.0086593 0.021338889 1.2817848
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134000 1.0476219 0.8026445 0.036028195 1.269031
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136000 1.0361278 0.82017002 0.12410098 1.2516208
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138000 1.0118377 1.017853 -0.051473869 1.2497683
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140000 1.0150827 1.0187598 -0.021626098 1.2422255
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142000 1.0299632 0.85581133 0.0020789713 1.3028929
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144000 1.0299864 0.75409682 0.067708051 1.2807235
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146000 1.0300343 0.95486967 -0.12805174 1.2639701
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148000 0.99833371 1.0636801 -0.012957113 1.2450247
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150000 1.0218031 1.0345594 -0.0076210772 1.238176
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152000 1.0166582 1.000406 0.048913573 1.2350809
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154000 1.0200436 0.9620376 0.016990704 1.2277908
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156000 1.0174714 0.97523697 -0.089095058 1.2333756
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158000 1.0057212 0.98373273 0.10571489 1.2207665
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160000 1.0116139 1.0531268 0.040970831 1.1908489
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162000 1.0141586 0.97503702 -0.12255418 1.1835675
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164000 0.96779259 1.1194358 0.17756759 1.1540165
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166000 1.0009628 1.1253418 0.050763812 1.141318
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168000 0.99014049 1.1155831 -0.14569673 1.1317473
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170000 1.0298577 0.98702864 -0.00084160851 1.1904372
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172000 1.0202995 0.96163813 0.0045819305 1.1873872
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174000 1.0359389 0.89018321 0.011677378 1.1807412
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176000 1.0256185 1.0300041 0.02536302 1.1857003
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178000 1.0271101 1.0152692 -0.13910986 1.2068771
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180000 1.0194759 0.87873048 -0.12169124 1.1850476
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182000 1.0319658 1.0033092 -0.095869229 1.1660609
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184000 1.0078723 1.2412606 -0.049703306 1.1654829
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186000 1.0442603 0.79824994 -0.093218879 1.1463494
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188000 1.0004515 0.90810497 -0.048680818 1.1105332
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190000 1.000942 0.94373473 0.10613178 1.1009497
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192000 1.048449 0.97658358 -0.17712897 1.1263395
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194000 1.0290391 0.98531851 -0.012106089 1.0921536
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196000 1.0315571 1.1564407 0.057141413 1.0858253
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198000 1.0142691 1.0606813 0.029671093 1.0716634
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200000 1.0456713 0.84981128 0.11494717 1.0676611
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202000 1.0260155 1.0217822 -0.040530429 1.0674862
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204000 0.99472169 1.1602851 0.0051321303 1.0579412
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206000 1.0014916 1.0461488 0.0060656173 1.0549157
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208000 1.0022353 1.0846052 -0.11185825 1.0596996
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210000 1.015275 1.0276323 -0.030737448 1.0550317
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212000 1.0039546 1.1104646 0.10845813 1.0540841
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214000 1.007432 1.024032 -0.11046904 1.0455342
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216000 0.99740694 1.140278 -0.065900867 1.048484
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218000 1.0237293 0.94527063 -0.20653618 1.0406664
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220000 1.0069562 1.1273839 -0.0067054642 1.0387632
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222000 1.0342064 1.0131146 0.035157231 1.0296557
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224000 1.003096 1.0550729 0.03305911 1.0335
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226000 1.0144191 1.0049718 0.042900611 1.0650019
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228000 1.0268793 0.90872396 -0.17661877 1.0602896
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230000 1.0237908 0.98063448 -0.029475684 1.0685714
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232000 1.0069934 1.1044794 0.13426396 1.0662281
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234000 0.98863378 0.95248555 -0.024211245 1.0765215
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236000 1.0134171 1.0478432 -0.17292923 1.0525098
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238000 1.0120921 0.99042234 0.025333354 1.0420108
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240000 1.0042316 1.1071855 -0.02061948 1.0468243
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242000 1.0086548 1.0773029 -0.10892118 1.0462304
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244000 1.0016487 1.0120587 -0.11220572 1.0530018
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246000 1.0206702 0.96270397 0.076386758 1.0399964
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248000 1.0106322 0.97979007 -0.056885564 1.0285937
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250000 1.0521704 0.90240063 -0.098004463 1.0680676
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252000 1.0031792 1.1298376 -0.12700293 1.0572962
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254000 1.0023361 1.0397687 -0.042138767 1.055246
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256000 1.0207399 0.99843942 -0.067694614 1.0678481
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258000 0.98874431 1.228494 0.040793426 1.0558317
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260000 1.0183455 1.0188006 -0.17725132 1.0629806
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262000 1.0018425 0.94317435 0.10076842 1.0548939
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264000 1.0166318 0.8436724 -0.056681878 1.0488651
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266000 1.0091103 1.0775158 0.028771667 1.0371622
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268000 1.0013292 0.95251758 -0.050343862 1.0496861
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270000 0.99674492 1.1472622 -0.11346408 1.1092918
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272000 1.0049198 1.0673533 -0.064343803 1.0881727
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274000 1.0303169 0.97093144 -0.010278759 1.0846913
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276000 1.0273615 0.84473644 -0.017151036 1.0688783
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||||
278000 1.0127363 1.2089228 -0.039397817 1.0875618
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280000 0.98505511 1.1212088 -0.04261016 1.0843387
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282000 1.0210332 0.93982023 -0.11219324 1.0790461
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284000 1.0157606 1.0203143 0.0002164565 1.0721431
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||||
286000 1.0062366 1.0025507 -0.16786234 1.0720064
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||||
288000 0.98467873 1.2326624 -0.081203997 1.0660396
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||||
290000 1.0099975 0.88882236 -0.031064103 1.0590327
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||||
292000 1.0122416 1.0611548 -0.022475529 1.0519549
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||||
294000 1.0104116 1.0266518 -0.10512697 1.0414083
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||||
296000 1.0034132 1.0427754 -0.014337433 1.0415291
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||||
298000 1.0171588 0.92899734 0.10623709 1.0432266
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||||
300000 1.0280222 1.0524269 0.079178549 1.0534846
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302000 1.035771 0.87031074 0.029223556 1.0548035
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||||
304000 0.99817826 0.96586889 -0.092577945 1.051271
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||||
306000 0.99961879 1.1082249 -0.079054344 1.0495721
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||||
308000 1.0136108 1.0992365 -0.11696242 1.0384906
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||||
310000 0.99316114 1.0758087 0.067733542 1.0276102
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||||
312000 1.0106481 0.99751609 0.096323719 1.0260196
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||||
314000 1.0069421 1.0474061 -0.0071188531 1.0257001
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||||
316000 1.0401836 0.81939716 -0.088499972 1.0302389
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||||
318000 1.0095707 1.1018438 -0.0069997734 1.0318989
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320000 1.0316135 1.003588 0.010687649 1.0262453
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322000 1.009186 0.93116391 0.02270494 1.0207195
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||||
324000 1.0186856 1.0207355 -0.049273034 1.0315045
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326000 1.0496148 0.9479271 -0.019377803 1.0186608
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||||
328000 1.0280164 0.83246382 -0.067199824 1.0121899
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330000 1.0292958 0.96946051 -0.0067323294 1.0106087
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||||
332000 1.0118055 0.94580297 -0.1158678 0.99982007
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||||
334000 1.0090884 1.1414243 -0.082638749 0.98931612
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||||
336000 0.96668553 1.2041384 0.0042176058 0.98213644
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||||
338000 1.0292409 0.91712359 -0.10674714 1.0014886
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||||
340000 1.0056353 1.0054878 -0.067790602 0.97639404
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||||
342000 1.0105034 1.1000009 -0.065106486 0.98781851
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||||
344000 1.0296097 0.97446628 -0.11031518 0.98121512
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||||
346000 1.022878 1.0302285 -0.092796664 1.0040982
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348000 1.0200294 0.84461432 0.001340607 1.0143357
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||||
350000 0.9942428 1.0974217 0.032976965 1.0066948
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||||
352000 1.0038173 1.1777572 -0.02105487 0.99841101
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||||
354000 1.0363725 1.0742789 -0.068095272 0.99311679
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||||
356000 1.0142211 0.93380261 0.011873553 0.98531527
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||||
358000 0.99346289 1.2559305 -0.1027067 0.98126142
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||||
360000 0.99957906 1.0307272 -0.052751638 1.0043971
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||||
362000 1.0196151 1.1349776 -0.09260849 1.0011441
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||||
364000 1.0371154 0.88342615 0.12450793 0.99706262
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||||
366000 1.014625 1.0304514 -0.027977229 0.9921965
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||||
368000 1.0584324 0.83998131 -0.07933342 0.99525213
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||||
370000 1.0480268 0.83980605 -0.089536871 0.99539504
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||||
372000 1.0124627 1.060244 0.14069432 0.99714731
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374000 1.0319035 0.80898054 0.13773298 0.99196179
|
||||
376000 1.0175987 0.86095756 -0.022196463 0.99034665
|
||||
378000 1.024277 0.96855584 -0.082372168 0.98711506
|
||||
380000 1.0309973 0.91266594 -0.0038718874 1.0004437
|
||||
382000 1.0195474 0.84949163 -0.090011652 0.97877658
|
||||
384000 1.0127199 0.92573997 -0.047436984 0.99568293
|
||||
386000 1.0155482 1.0260345 0.058825776 1.0032397
|
||||
388000 1.0341266 1.0684283 0.042324727 0.9962933
|
||||
390000 1.015419 1.2043476 -0.065809399 0.98978792
|
||||
392000 0.99510423 1.0679104 0.1194931 0.98198405
|
||||
394000 0.99275686 1.1827413 0.064956819 1.0203304
|
||||
396000 1.0004565 1.1524019 -0.12851079 1.0328568
|
||||
398000 1.0230487 1.1653679 0.066552948 1.0356753
|
||||
400000 1.0246668 1.0378562 -0.014987589 1.0388305
|
||||
402000 0.99713302 0.98996019 -0.12440697 1.0369703
|
||||
404000 1.0078626 1.0678616 -0.0361031 1.0292353
|
||||
406000 1.0264278 0.91482461 0.1001659 1.0269674
|
||||
408000 0.99866487 1.1801482 -0.062540579 1.021615
|
||||
410000 0.97734309 1.1861242 0.05416943 1.014162
|
||||
412000 1.0157071 0.9442541 0.22262556 1.0141824
|
||||
414000 0.98254015 1.2581149 0.015246929 1.0085563
|
||||
416000 1.0325598 0.90098178 0.041081387 1.0044668
|
||||
418000 1.0285532 0.82679005 -0.10105529 1.0017654
|
||||
420000 1.0324223 0.95868597 0.024808094 0.99789922
|
||||
422000 1.0056928 1.0690554 -0.024850455 1.0197904
|
||||
424000 0.99482351 1.1228662 0.049501791 1.0272213
|
||||
426000 1.0222594 0.97941801 -0.11968536 1.0186344
|
||||
428000 1.0111263 1.1141009 0.1437415 1.0130656
|
||||
430000 0.98139004 1.0366378 0.067956814 1.0108714
|
||||
432000 0.98613642 1.0119979 0.041509654 1.0033766
|
||||
434000 1.0230324 0.86869314 0.055734923 1.0020727
|
||||
436000 1.0212417 0.8436869 -0.022905431 0.9985587
|
||||
438000 1.0093302 0.97821341 0.023100883 0.99687144
|
||||
440000 1.0419272 0.87856473 -0.020071536 0.99762884
|
||||
442000 1.0172555 0.90164932 0.19704935 0.99904268
|
||||
444000 1.0399087 1.0051297 -0.022213498 0.99616218
|
||||
446000 1.0281756 1.0867446 -0.048363674 0.99230925
|
||||
448000 0.98980118 1.1266212 0.16193455 0.99381525
|
||||
450000 1.0397066 1.0216642 -0.017946472 1.0119634
|
||||
452000 1.0148816 1.0709423 -0.072255226 1.0011103
|
||||
454000 0.97505657 1.1553955 -0.019747328 0.9952685
|
||||
456000 1.0423127 0.93927199 0.1031593 1.0160711
|
||||
458000 1.0185738 0.9317795 -0.14238875 1.0212947
|
||||
460000 1.0254941 0.94237321 0.17279884 1.0176267
|
||||
462000 1.0331624 0.90556647 -0.17064389 1.0197747
|
||||
464000 1.0170281 0.98452898 -0.17212408 1.006159
|
||||
466000 1.0201836 1.0477978 0.0063101913 0.99741201
|
||||
468000 0.99055758 1.19768 -0.04304958 0.99395064
|
||||
470000 1.0140337 1.1042576 0.06483947 1.0006513
|
||||
472000 1.0369845 0.82562513 -0.06621037 1.0320218
|
||||
474000 1.0149565 0.86550007 0.060011486 1.0723558
|
||||
476000 1.0056806 0.99384495 -0.069441814 1.0623019
|
||||
478000 1.0333144 0.91193908 0.0045431056 1.0625281
|
||||
480000 1.0176402 0.90416174 -0.065787627 1.0534142
|
||||
482000 0.99406615 1.1281258 0.15969853 1.0526461
|
||||
484000 1.0119737 1.0284268 -0.020359549 1.0710582
|
||||
486000 0.98481179 1.08347 0.049797547 1.0738962
|
||||
488000 1.0444857 0.87660853 0.0011127729 1.0730464
|
||||
490000 1.0253141 0.92405109 0.070770655 1.0712017
|
||||
492000 1.0167975 0.88249423 0.12097353 1.0689941
|
||||
494000 0.96051412 1.3166559 -0.034841104 1.0721439
|
||||
496000 1.0284614 1.0149666 -0.0055275607 1.0641449
|
||||
498000 1.0107367 1.0406533 -0.030980028 1.0623882
|
||||
500000 0.9902026 1.2232023 -0.038731213 1.0606073
|
||||
Loop time of 70.5579 on 1 procs for 500000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 47.4863 (67.3012)
|
||||
Neigh time (%) = 11.1177 (15.7568)
|
||||
Comm time (%) = 1.90226 (2.69603)
|
||||
Outpt time (%) = 0.00377345 (0.00534802)
|
||||
Other time (%) = 10.0479 (14.2406)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 260 ave 260 max 260 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5611 ave 5611 max 5611 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5611
|
||||
Ave neighs/atom = 7.01375
|
||||
Neighbor list builds = 59311
|
||||
Dangerous builds = 0
|
||||
|
||||
variable eta equal v_v11
|
||||
print "running average viscosity: ${eta}"
|
||||
running average viscosity: 1.06060731864499
|
||||
|
|
@ -0,0 +1,230 @@
|
|||
LAMMPS (1 Feb 2014)
|
||||
# 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 0.6
|
||||
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 = 2.06394 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 0.94117593 -1.6155055 0 -0.67550602 0.79354126
|
||||
Loop time of 0.858331 on 1 procs for 5000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.46184 (53.8067)
|
||||
Neigh time (%) = 0.102345 (11.9237)
|
||||
Comm time (%) = 0.0174992 (2.03875)
|
||||
Outpt time (%) = 5.10216e-05 (0.00594428)
|
||||
Other time (%) = 0.276596 (32.2248)
|
||||
|
||||
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]
|
||||
|
||||
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 = 2.06486 Mbytes
|
||||
Step Temp E_pair TotEng Press 4 dVx
|
||||
5000 1 -1.6155055 -0.61675549 0.82879159 0 0
|
||||
6000 0.98687509 -1.6019556 -0.6163141 0.81812957 -40.544054 0.48107738
|
||||
7000 0.99812635 -1.61413 -0.6172513 0.88049928 -72.131982 0.83982485
|
||||
8000 0.99508548 -1.6108778 -0.61703621 1.0010053 -105.28099 0.80829601
|
||||
9000 0.94912106 -1.564488 -0.61655333 1.0184324 -141.59349 0.94800981
|
||||
10000 0.99258056 -1.6078678 -0.61652794 0.94564321 -171.73806 1.1494339
|
||||
11000 1.0159215 -1.6317434 -0.61709181 0.92235272 -199.00526 1.1830449
|
||||
12000 1.0126611 -1.6277928 -0.61639754 0.7688915 -227.93583 1.2636885
|
||||
13000 1.0122947 -1.6285623 -0.61753296 0.88334788 -258.44565 1.217365
|
||||
14000 1.0175562 -1.6335087 -0.61722444 0.84125493 -282.91095 1.3683789
|
||||
15000 0.97750561 -1.5930807 -0.61679697 1.1287326 -313.39632 1.2230677
|
||||
16000 0.98242425 -1.5980008 -0.61680456 0.91325299 -339.83912 1.2882183
|
||||
17000 1.008242 -1.6242405 -0.61725887 0.87284759 -365.79175 1.4803679
|
||||
18000 0.99455824 -1.610205 -0.61688999 0.80190574 -391.57365 1.3145093
|
||||
19000 1.0075504 -1.6245154 -0.61822443 1.1173911 -419.47456 1.2444018
|
||||
20000 1.0169723 -1.6334224 -0.6177213 0.8584711 -448.67177 1.2101637
|
||||
21000 0.98967224 -1.6055692 -0.61713404 0.80442505 -476.9284 1.4306147
|
||||
22000 0.97813764 -1.5935756 -0.61666068 0.99668957 -501.83621 1.5824584
|
||||
23000 0.98098823 -1.5963749 -0.61661287 1.1169304 -526.25935 1.4837827
|
||||
24000 1.0002987 -1.6158635 -0.61681517 0.92338935 -554.31346 1.3408732
|
||||
25000 0.99862734 -1.6139679 -0.61658884 0.87430158 -582.99367 1.2441321
|
||||
Loop time of 2.75452 on 1 procs for 20000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 1.86056 (67.5458)
|
||||
Neigh time (%) = 0.440814 (16.0033)
|
||||
Comm time (%) = 0.0745592 (2.7068)
|
||||
Outpt time (%) = 0.000242233 (0.00879403)
|
||||
Other time (%) = 0.378341 (13.7353)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 253 ave 253 max 253 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5598 ave 5598 max 5598 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5598
|
||||
Ave neighs/atom = 6.9975
|
||||
Neighbor list builds = 2354
|
||||
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 10000 steps to make a good 100-frame movie
|
||||
|
||||
#dump 1 all custom 100 dump.mp.2d id type x y z vx
|
||||
|
||||
#dump 1 all image 100 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 = 2.103 Mbytes
|
||||
Step Temp 4 dVx visc vave
|
||||
25000 0.99862734 0 1.2441321 0 0
|
||||
26000 1.006121 -29.834985 1.0067717 1.4817155 0.74085773
|
||||
27000 1.000685 -57.28656 1.3703643 1.0450973 0.84227093
|
||||
28000 1.0119383 -82.689969 1.5329066 0.8990542 0.85646674
|
||||
29000 1.005591 -111.52398 1.3679394 1.0190874 0.88899088
|
||||
30000 0.9780793 -132.09122 1.4693711 0.89896428 0.89065311
|
||||
31000 0.98954223 -160.54318 1.4144949 0.94582162 0.89853433
|
||||
32000 0.98452695 -186.95511 1.3592447 0.9824527 0.90902412
|
||||
33000 1.0137305 -216.75823 1.1667402 1.1611316 0.93703607
|
||||
34000 1.004699 -243.79453 1.3554751 0.99921723 0.94325418
|
||||
35000 0.99279233 -272.99034 1.4414031 0.94696042 0.94359111
|
||||
36000 0.98601686 -296.44885 1.2290954 1.0963305 0.9563194
|
||||
37000 0.99960393 -327.77258 1.2754827 1.0707469 0.96512151
|
||||
38000 1.0232092 -354.20371 1.471032 0.92609943 0.96233422
|
||||
39000 1.0220897 -380.33308 1.4729611 0.92217809 0.95965714
|
||||
40000 1.003192 -409.96551 1.1486002 1.189754 0.9740382
|
||||
41000 1.0339239 -441.2471 1.2766924 1.0800543 0.98027444
|
||||
42000 0.9707256 -469.29726 1.298219 1.0632151 0.98488226
|
||||
43000 1.012508 -498.86351 1.3419554 1.0326215 0.98739485
|
||||
44000 1.0104362 -528.29202 1.2868256 1.0803656 0.99204339
|
||||
45000 1.0031694 -554.14027 1.3431643 1.0314082 0.9939179
|
||||
46000 0.98757964 -582.17026 1.3410473 1.0336098 0.99572208
|
||||
47000 1.0329913 -612.8052 1.0693478 1.3024192 1.0090567
|
||||
48000 1.0040957 -640.38 1.3648753 1.0199689 1.0095114
|
||||
49000 1.0213711 -667.39045 1.3779353 1.0090436 1.0094927
|
||||
50000 1.0028765 -693.00523 1.353182 1.0242602 1.0100607
|
||||
51000 1.0456929 -723.75516 1.3013825 1.0695063 1.0122624
|
||||
52000 0.98661701 -753.9132 1.1752559 1.1879417 1.0185366
|
||||
53000 1.0067127 -785.13019 1.0304513 1.3605866 1.0303315
|
||||
54000 1.0049746 -814.24066 1.3688029 1.0256138 1.0301742
|
||||
55000 0.99145341 -839.02294 1.5370182 0.90979505 1.026291
|
||||
56000 0.99330997 -866.91329 1.4290157 0.9784688 1.0247966
|
||||
57000 0.97297071 -891.05513 1.3697724 1.016427 1.0245429
|
||||
58000 1.0055628 -915.32616 1.7035058 0.81411979 1.018354
|
||||
59000 0.97447836 -940.88078 1.4544592 0.95131452 1.0164386
|
||||
60000 0.97786144 -970.22273 1.3938314 0.99440472 1.0158266
|
||||
61000 1.0069781 -996.52024 1.2925348 1.0708074 1.0173125
|
||||
62000 0.99860063 -1024.4668 1.3677043 1.0122178 1.0171785
|
||||
63000 1.0160002 -1052.8951 1.2909807 1.0731286 1.0186131
|
||||
64000 1.0075017 -1081.0833 1.4389443 0.96320906 1.017228
|
||||
65000 1.0128103 -1110.5507 1.3712762 1.0123332 1.0171086
|
||||
66000 0.99788687 -1138.143 1.1744686 1.1817934 1.0210297
|
||||
67000 0.99340723 -1165.3818 1.2141024 1.1427037 1.0238593
|
||||
68000 0.99891442 -1194.3011 1.1838074 1.1730981 1.0272511
|
||||
69000 1.010782 -1222.8307 1.2890796 1.0779631 1.028378
|
||||
70000 1.0084059 -1254.3924 1.3961366 0.99830441 1.0277242
|
||||
71000 0.98457274 -1285.1565 1.3228471 1.055987 1.0283256
|
||||
72000 0.98997963 -1309.8959 1.3420552 1.0383376 1.0285342
|
||||
73000 0.99661456 -1338.2166 1.114478 1.2507878 1.0330699
|
||||
74000 0.98823959 -1367.5535 1.1382114 1.2260136 1.0369288
|
||||
75000 0.99114295 -1396.3043 1.181084 1.1822226 1.0397777
|
||||
Loop time of 6.87975 on 1 procs for 50000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 4.64786 (67.5585)
|
||||
Neigh time (%) = 1.09953 (15.9821)
|
||||
Comm time (%) = 0.184543 (2.68241)
|
||||
Outpt time (%) = 0.000693083 (0.0100742)
|
||||
Other time (%) = 0.947126 (13.7669)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 257 ave 257 max 257 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5559 ave 5559 max 5559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5559
|
||||
Ave neighs/atom = 6.94875
|
||||
Neighbor list builds = 5873
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,271 @@
|
|||
LAMMPS (1 Feb 2014)
|
||||
# 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 0.6
|
||||
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 = 2.06394 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 0.92015627
|
||||
Loop time of 0.897984 on 1 procs for 5000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.464335 (51.7087)
|
||||
Neigh time (%) = 0.13359 (14.8767)
|
||||
Comm time (%) = 0.0208902 (2.32635)
|
||||
Outpt time (%) = 5.31673e-05 (0.00592074)
|
||||
Other time (%) = 0.279115 (31.0824)
|
||||
|
||||
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 2.7/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 0.0739425452631974 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 = 2.06486 Mbytes
|
||||
Step Temp usual E_pair TotEng Press Pxy
|
||||
5000 2.2074694 1 -1.6087309 0.59597912 1.6684032 -0.13173614
|
||||
6000 0.92758142 1.0829648 -1.6587109 -0.732289 0.69434408 -0.040395721
|
||||
7000 0.95692582 1.2000988 -1.7242343 -0.76850461 0.58119159 -0.078038652
|
||||
8000 1.0214774 1.223802 -1.6519928 -0.63179227 0.74285068 -0.10278761
|
||||
9000 1.0293091 1.3122841 -1.6684363 -0.64041383 0.90722071 -0.19178365
|
||||
10000 1.0445241 1.3788798 -1.6688897 -0.62567124 0.71535783 -0.086951926
|
||||
11000 1.0023372 1.362187 -1.6622117 -0.66112741 0.71746537 -0.18121663
|
||||
12000 0.95256804 1.379025 -1.6574208 -0.70604349 0.57745775 -0.040719788
|
||||
13000 1.0318148 1.4597155 -1.6433202 -0.61279515 0.65027764 -0.093427737
|
||||
14000 1.0332344 1.4031097 -1.6290961 -0.59715319 0.90536763 0.0020682054
|
||||
15000 1.0277172 1.5207267 -1.6221988 -0.59576627 0.84609392 -0.0074794989
|
||||
16000 0.99207101 1.5017016 -1.6247974 -0.63396649 0.92606954 -0.10188984
|
||||
17000 0.96488503 1.4793873 -1.600228 -0.63654911 0.89923523 -0.14261301
|
||||
18000 0.99547475 1.5236224 -1.635473 -0.64124255 0.68307708 -0.25098795
|
||||
19000 1.0323664 1.5855445 -1.6227003 -0.59162439 0.94072356 -0.09360683
|
||||
20000 1.0180092 1.5842966 -1.6143642 -0.59762743 0.93103828 0.040342848
|
||||
21000 1.0254077 1.6283785 -1.6301278 -0.60600186 0.87479869 0.044804621
|
||||
22000 0.97172908 1.5990643 -1.6486056 -0.67809118 0.76887644 0.037405021
|
||||
23000 0.97049676 1.6076804 -1.6058839 -0.63660024 0.93367017 -0.024871417
|
||||
24000 1.0026729 1.6776495 -1.622805 -0.62138548 0.8635542 -0.038997148
|
||||
25000 0.9633361 1.6349825 -1.6404336 -0.67830169 0.76001017 -0.1311218
|
||||
26000 1.0001388 1.6907443 -1.6004823 -0.60159366 0.81806855 -0.18349721
|
||||
27000 0.94191819 1.6384271 -1.5965443 -0.65580352 0.95785507 -0.086102432
|
||||
28000 1.0108584 1.731468 -1.6463325 -0.63673767 0.74516073 -0.19911341
|
||||
29000 1.0138048 1.7289581 -1.6000006 -0.58746311 0.94740326 0.016609077
|
||||
30000 1.0050557 1.7572204 -1.599182 -0.59538264 0.8223186 -0.24136602
|
||||
31000 1.0344558 1.7783254 -1.6122236 -0.57906086 1.1734714 -0.23484979
|
||||
32000 1.0174318 1.8509241 -1.5854329 -0.56927295 0.81903748 -0.096360108
|
||||
33000 1.0052704 1.7954794 -1.6076165 -0.60360266 0.98062712 -0.23179974
|
||||
34000 1.0138726 1.7784382 -1.6535717 -0.64096651 0.79928063 -0.184148
|
||||
35000 1.0108265 1.7715149 -1.5944308 -0.58486783 0.999611 -0.11864672
|
||||
36000 0.98516241 1.7509661 -1.6285996 -0.64466861 0.94523235 -0.13010197
|
||||
37000 0.971965 1.7638125 -1.5746851 -0.60393507 1.2265617 -0.077584507
|
||||
38000 0.93549343 1.8078749 -1.5840479 -0.64972382 1.0484769 0.031083799
|
||||
39000 1.0416402 1.8705987 -1.5799828 -0.53964462 0.94816785 -0.0034475262
|
||||
40000 0.96016973 1.856959 -1.5958952 -0.63692565 0.94610429 -0.18285492
|
||||
41000 1.0051478 1.8962677 -1.5860155 -0.58212412 1.0946382 -0.068521999
|
||||
42000 1.0081883 1.8593802 -1.6072469 -0.6003189 0.94320687 -0.041090231
|
||||
43000 0.98432329 1.8786095 -1.5924866 -0.60939372 1.0486461 -0.12281617
|
||||
44000 1.0262999 1.9116758 -1.5900042 -0.56498711 1.1223199 0.018952448
|
||||
45000 0.96577584 1.8870562 -1.6252423 -0.66067367 0.96036779 0.0028994584
|
||||
46000 1.0245911 1.9444906 -1.613004 -0.58969369 0.99363465 -0.021819492
|
||||
47000 0.93381748 1.8446233 -1.5772527 -0.64460252 1.0674773 -0.11978723
|
||||
48000 0.97729437 1.8717878 -1.5711485 -0.59507573 1.1563358 -0.25770589
|
||||
49000 1.0354354 1.987001 -1.6136701 -0.57952894 0.88244264 0.096378234
|
||||
50000 1.0094924 1.9808787 -1.612573 -0.60434244 0.94984417 -0.11436064
|
||||
51000 1.027174 1.9461247 -1.5899623 -0.5640723 1.0198367 0.065037899
|
||||
52000 1.0281396 2.019881 -1.6005519 -0.57369755 1.0350175 -0.057470252
|
||||
53000 1.018099 2.0455373 -1.6308565 -0.6140301 0.98344621 -0.095749654
|
||||
54000 1.0378532 2.0621046 -1.6137201 -0.5771642 0.92484803 -0.20897708
|
||||
55000 0.94998276 1.9258606 -1.5946282 -0.6458329 1.0304527 -0.061356231
|
||||
Loop time of 11.8921 on 1 procs for 50000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 4.938 (41.5235)
|
||||
Neigh time (%) = 2.88697 (24.2764)
|
||||
Comm time (%) = 0.342039 (2.87619)
|
||||
Outpt time (%) = 0.00175095 (0.0147236)
|
||||
Other time (%) = 3.72331 (31.3092)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 286 ave 286 max 286 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 5610 ave 5610 max 5610 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 5610
|
||||
Ave neighs/atom = 7.0125
|
||||
Neighbor list builds = 11310
|
||||
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:665)
|
||||
thermo_modify temp tilt
|
||||
|
||||
# only need to run for 5400 steps to make a good 100-frame movie
|
||||
# set 54K steps above in equil and 5400 here simply to make good movie
|
||||
# 54K and 5400 are multiples of box-swap periodicity = 2700 steps
|
||||
|
||||
#dump 1 all custom 50 dump.nemd.2d id type x y z vx
|
||||
|
||||
#dump 1 all image 50 image.*.jpg vx type zoom 1.2 adiam 1.2
|
||||
#dump_modify 1 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 2.10508 Mbytes
|
||||
Step Temp Press Pxy visc vave
|
||||
55000 0.94998276 1.0303592 -0.063500962 0.85878789 0
|
||||
56000 1.0301515 1.0617767 -0.10024411 1.3557027 1.2310718
|
||||
57000 1.0250473 1.0794382 -0.32669382 4.4182117 1.2359148
|
||||
58000 0.98594086 1.1283437 0.0380247 -0.51424657 1.30918
|
||||
59000 1.0164723 1.0980255 -0.069171978 0.93548279 1.3260744
|
||||
60000 1.0711985 1.1230358 -0.125773 1.7009558 1.3414067
|
||||
61000 0.98932053 0.9807511 -0.15097335 2.0417657 1.3671221
|
||||
62000 0.998341 0.81153573 -0.020326294 0.27489307 1.3670784
|
||||
63000 1.0718254 1.1974744 -0.1580162 2.1370132 1.3213502
|
||||
64000 1.0057042 1.0230065 0.034014907 -0.46001807 1.3316618
|
||||
65000 1.0040774 1.0303633 -0.078600273 1.0629912 1.3072524
|
||||
66000 1.0382782 0.93946231 -0.043423028 0.58725363 1.2837103
|
||||
67000 1.0226248 0.98900989 -0.054099059 0.73163642 1.253851
|
||||
68000 0.96605035 1.2060528 0.011937095 -0.16143744 1.2420174
|
||||
69000 1.0326968 1.0489439 -0.055891469 0.75587699 1.2551535
|
||||
70000 0.98367121 0.87910603 -0.16249968 2.1976479 1.2607276
|
||||
71000 1.02139 1.0729641 0.014510511 -0.19624035 1.2555329
|
||||
72000 0.95586405 0.82121701 0.016186091 -0.21890092 1.2511372
|
||||
73000 1.0422537 0.8674772 0.029604958 -0.40037786 1.2700259
|
||||
74000 1.0249336 1.0985439 -0.13831417 1.8705627 1.2656874
|
||||
75000 0.98213321 0.88865968 0.045972743 -0.62173601 1.2577007
|
||||
76000 0.9397546 0.71322157 -0.060283057 0.81526889 1.2699146
|
||||
77000 1.0063205 1.0310471 -0.065558372 0.88661232 1.2675723
|
||||
78000 0.96815308 1.1257553 0.025044943 -0.33870816 1.258244
|
||||
79000 1.039923 1.1557001 -0.16485925 2.2295587 1.2397555
|
||||
80000 1.0203604 0.88432557 -0.096887682 1.3103103 1.2385055
|
||||
81000 0.9504362 0.98117588 -0.078463955 1.0611476 1.2476425
|
||||
82000 0.9959177 1.1195113 -0.013058798 0.17660736 1.2360316
|
||||
83000 1.0001019 0.90295804 -0.26432373 3.5747177 1.2339827
|
||||
84000 1.0173461 0.84946561 0.12193823 -1.6490943 1.2473019
|
||||
85000 1.0325527 1.0523874 0.030626506 -0.41419329 1.2440578
|
||||
86000 0.94990925 1.0851851 -0.28324305 3.8305829 1.2410903
|
||||
87000 1.0408269 1.2359016 -0.07443383 1.0066441 1.2404526
|
||||
88000 1.0006532 0.92603737 -0.20524087 2.7756803 1.2439314
|
||||
89000 0.99846847 0.94779421 -0.047328236 0.64006771 1.2443818
|
||||
90000 0.98628639 1.0536216 -0.15876739 2.1471724 1.2354671
|
||||
91000 0.99478876 1.0885053 -0.17485734 2.3647731 1.2249337
|
||||
92000 1.0423662 0.95712108 -0.13839217 1.8716176 1.2276722
|
||||
93000 0.99308815 1.1868657 -0.13322814 1.8017792 1.2254173
|
||||
94000 0.9835718 0.98339544 -0.10768988 1.4563994 1.224888
|
||||
95000 0.94438219 0.97622034 -0.068799681 0.93044784 1.2204198
|
||||
96000 1.0142012 0.9210571 -0.14001612 1.8935799 1.217945
|
||||
97000 0.99678643 1.2773861 -0.091691808 1.2400413 1.2063637
|
||||
98000 0.96852646 0.89124039 -0.28173744 3.810221 1.203252
|
||||
99000 0.97030968 1.0148935 -0.11717859 1.5847249 1.2020913
|
||||
100000 0.97709835 1.0314408 -0.16108012 2.1784497 1.2019234
|
||||
101000 0.97653875 1.1948328 -0.085456884 1.1557201 1.2026873
|
||||
102000 0.97469158 1.0508677 -0.062662919 0.84745418 1.2062227
|
||||
103000 0.99620509 0.96826158 -0.10181244 1.3769128 1.20325
|
||||
104000 0.98933536 1.0077017 -0.18015152 2.4363717 1.1999909
|
||||
105000 0.99627299 0.93278548 -0.099781319 1.3494439 1.2018992
|
||||
Loop time of 12.3598 on 1 procs for 50000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 5.02156 (40.6281)
|
||||
Neigh time (%) = 3.14134 (25.4158)
|
||||
Comm time (%) = 0.36303 (2.93718)
|
||||
Outpt time (%) = 0.00100946 (0.00816731)
|
||||
Other time (%) = 3.83288 (31.0108)
|
||||
|
||||
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: 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 = 12247
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,221 @@
|
|||
LAMMPS (1 Feb 2014)
|
||||
# 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 0.6
|
||||
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 2.7 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 2.7 y 0 ${ybox} units box
|
||||
compute tilt flow temp/ramp vx 0 2.7 y 0 36.5148371670111 units box
|
||||
|
||||
thermo 1000
|
||||
thermo_style custom step temp c_tilt epair etotal press pxy
|
||||
|
||||
run 20000
|
||||
Memory usage per processor = 2.06571 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 1.4039346 1.7347137 -1.5342289 -0.13167071 1.008354 0.018819298
|
||||
3000 1.4366164 1.6062771 -1.5387082 -0.10350032 1.0397303 -0.1707825
|
||||
4000 1.4109705 1.529146 -1.5813814 -0.1717942 0.8261407 -0.083290587
|
||||
5000 1.5048218 1.4638099 -1.4771896 0.026156803 1.2811761 0.10617426
|
||||
6000 1.4732731 1.3291657 -1.5848926 -0.11306394 0.87088047 -0.078205262
|
||||
7000 1.5878351 1.3674924 -1.5563906 0.029887788 1.0613527 -0.12731515
|
||||
8000 1.6514036 1.3361332 -1.5283327 0.1214519 1.2440283 -0.22095466
|
||||
9000 1.6293224 1.1961769 -1.5963023 0.031422811 0.78644571 -0.05204626
|
||||
10000 1.6942081 1.2257803 -1.4599247 0.23262242 1.4657509 0.1035164
|
||||
11000 1.7138453 1.1753464 -1.5590901 0.15307494 0.95417101 -0.025106722
|
||||
12000 1.7266196 1.2007806 -1.5893891 0.13553773 1.0787435 0.098092592
|
||||
13000 1.7207128 1.1144055 -1.5482322 0.17079356 1.1747293 -0.14991275
|
||||
14000 1.7945777 1.1420807 -1.5829923 0.20982594 1.0237707 0.022798338
|
||||
15000 1.8020798 1.0923181 -1.4742089 0.32610413 1.5137094 0.15142119
|
||||
16000 1.8094386 1.1147657 -1.5756134 0.23205124 1.0384998 0.039411258
|
||||
17000 1.8504661 1.1454342 -1.6013307 0.24732123 0.99885985 0.064524284
|
||||
18000 1.8120967 1.0611987 -1.5274247 0.28289545 1.2153993 -0.26659063
|
||||
19000 1.9125001 1.1489776 -1.5897343 0.32089077 0.92800706 -0.13377604
|
||||
20000 1.8159111 1.0646767 -1.5138561 0.30027466 1.344041 0.13332455
|
||||
Loop time of 4.58235 on 1 procs for 20000 steps with 1020 atoms
|
||||
|
||||
Pair time (%) = 2.26221 (49.3678)
|
||||
Neigh time (%) = 0.727145 (15.8684)
|
||||
Comm time (%) = 0.100413 (2.1913)
|
||||
Outpt time (%) = 0.000513554 (0.0112072)
|
||||
Other time (%) = 1.49207 (32.5613)
|
||||
|
||||
Nlocal: 1020 ave 1020 max 1020 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 327 ave 327 max 327 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6986 ave 6986 max 6986 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6986
|
||||
Ave neighs/atom = 6.84902
|
||||
Neighbor list builds = 3127
|
||||
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:439)
|
||||
|
||||
# only need to run for 5000 steps to make a good 100-frame movie
|
||||
|
||||
#dump 1 all custom 50 dump.wall.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 0.0 ${srate} ca 0.0 2 min blue max red
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 2.10386 Mbytes
|
||||
Step Temp Pxy visc vave
|
||||
20000 1.0646767 0.15189449 -2.6191346 -2.6191346
|
||||
21000 1.0786918 -0.10890107 1.877794 -0.3706703
|
||||
22000 1.0900211 0.13731881 -2.3678043 -1.0363816
|
||||
23000 1.0651319 -0.28509211 4.9158768 0.45168298
|
||||
24000 1.0175701 -0.040455765 0.69758351 0.50086309
|
||||
25000 1.0125344 0.043662601 -0.75287937 0.29190601
|
||||
26000 1.0857086 -0.19503005 3.3629261 0.73062318
|
||||
27000 0.99062507 -0.053424367 0.92120263 0.75444561
|
||||
28000 0.99171297 -0.058537212 1.009364 0.78276988
|
||||
29000 1.0149672 -0.031160198 0.53729895 0.75822278
|
||||
30000 1.0485095 0.19756111 -3.4065694 0.37960531
|
||||
31000 1.0677328 -0.0041714932 0.071929547 0.35396567
|
||||
32000 1.1082895 -0.056056758 0.96659327 0.40109087
|
||||
33000 1.0048242 -0.1384997 2.3881667 0.54302485
|
||||
34000 1.047045 -0.016373106 0.28232339 0.52564476
|
||||
35000 1.0196427 0.16916051 -2.9168546 0.31048854
|
||||
36000 1.0362892 -0.20425258 3.5219512 0.49939811
|
||||
37000 1.0633356 0.10439152 -1.8000353 0.37165181
|
||||
38000 1.015715 0.058051671 -1.0009918 0.29940741
|
||||
39000 1.0385941 -0.16716069 2.8823715 0.42855562
|
||||
40000 1.011397 -0.052797719 0.91039728 0.45150046
|
||||
41000 0.98609436 -0.1553228 2.6782492 0.55271631
|
||||
42000 0.96711394 -0.046794703 0.80688657 0.56376719
|
||||
43000 0.99413772 0.035847044 -0.61811479 0.51452211
|
||||
44000 1.0240733 0.02187727 -0.37723234 0.47885193
|
||||
45000 0.97952963 0.097145869 -1.6750976 0.39600772
|
||||
46000 1.0025347 -0.18830187 3.2469113 0.50159674
|
||||
47000 1.0256026 -0.018237157 0.31446543 0.49491348
|
||||
48000 0.98291299 0.179511 -3.0953293 0.371112
|
||||
49000 1.0402649 -0.11378523 1.9620121 0.424142
|
||||
50000 1.0049318 0.034725323 -0.59877283 0.39114475
|
||||
51000 1.0732488 -0.209848 3.6184337 0.49199753
|
||||
52000 0.97684232 0.00028492106 -0.0049129273 0.47693964
|
||||
53000 0.92940891 0.11857333 -2.0445739 0.40277747
|
||||
54000 1.0251118 -0.095039337 1.6387745 0.43809167
|
||||
55000 0.99517914 0.063163955 -1.0891435 0.39566847
|
||||
56000 0.99165209 -0.35577322 6.1346395 0.5507758
|
||||
57000 1.0225405 -0.077905942 1.3433413 0.57163279
|
||||
58000 1.0021926 0.20894163 -3.602805 0.46459592
|
||||
59000 0.97414863 -0.21189296 3.6536952 0.5443234
|
||||
60000 0.99605625 -0.029227184 0.50396777 0.54333912
|
||||
61000 0.95282293 -0.26403219 4.5527381 0.638801
|
||||
62000 0.94153456 0.0040018 -0.069003507 0.62234043
|
||||
63000 1.0511126 -0.012076417 0.20823508 0.61292894
|
||||
64000 1.0383869 -0.21624175 3.728682 0.6821679
|
||||
65000 1.0060049 -0.10456568 1.8030384 0.70653465
|
||||
66000 1.0325485 -0.068797861 1.1862896 0.7167422
|
||||
67000 1.0362817 -0.13561168 2.3383682 0.75052608
|
||||
68000 1.0058202 -0.039842193 0.68700361 0.7492297
|
||||
69000 1.0175259 -0.18169494 3.1329872 0.79690485
|
||||
70000 1.0369101 -0.16530295 2.8503381 0.83716825
|
||||
Loop time of 11.5341 on 1 procs for 50000 steps with 1020 atoms
|
||||
|
||||
Pair time (%) = 5.65688 (49.0449)
|
||||
Neigh time (%) = 1.88743 (16.3639)
|
||||
Comm time (%) = 0.253797 (2.20041)
|
||||
Outpt time (%) = 0.00080061 (0.00694124)
|
||||
Other time (%) = 3.73519 (32.3839)
|
||||
|
||||
Nlocal: 1020 ave 1020 max 1020 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 318 ave 318 max 318 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6936 ave 6936 max 6936 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6936
|
||||
Ave neighs/atom = 6.8
|
||||
Neighbor list builds = 8105
|
||||
Dangerous builds = 0
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,423 @@
|
|||
# Spatial-averaged data for fix 4 and group all
|
||||
# Timestep Number-of-bins
|
||||
# Bin Coord Ncount vx
|
||||
10000 20
|
||||
1 0.025 35.928 -0.465303
|
||||
2 0.075 36.856 -0.188969
|
||||
3 0.125 38.684 -0.0498744
|
||||
4 0.175 39.568 0.1012
|
||||
5 0.225 40.596 0.190157
|
||||
6 0.275 39.924 0.326334
|
||||
7 0.325 41.024 0.444171
|
||||
8 0.375 41.32 0.560688
|
||||
9 0.425 40.784 0.65736
|
||||
10 0.475 41 0.731622
|
||||
11 0.525 41.964 0.791196
|
||||
12 0.575 38.808 0.836052
|
||||
13 0.625 41.972 0.879215
|
||||
14 0.675 42.196 0.883648
|
||||
15 0.725 41.216 0.983798
|
||||
16 0.775 41.168 1.18281
|
||||
17 0.825 40.268 1.35084
|
||||
18 0.875 41.156 1.47257
|
||||
19 0.925 39.776 1.6245
|
||||
20 0.975 35.792 1.86027
|
||||
15000 20
|
||||
1 0.025 37.372 -0.404754
|
||||
2 0.075 38.476 -0.280658
|
||||
3 0.125 38.604 -0.116081
|
||||
4 0.175 39.1 0.0607617
|
||||
5 0.225 38.72 0.164968
|
||||
6 0.275 41.78 0.343067
|
||||
7 0.325 42.808 0.459161
|
||||
8 0.375 41.312 0.490663
|
||||
9 0.425 40.844 0.590049
|
||||
10 0.475 41.376 0.711643
|
||||
11 0.525 39.78 0.788457
|
||||
12 0.575 40.392 0.917817
|
||||
13 0.625 41.832 1.04955
|
||||
14 0.675 41.208 1.14763
|
||||
15 0.725 39.528 1.32995
|
||||
16 0.775 39.348 1.4926
|
||||
17 0.825 38.356 1.52117
|
||||
18 0.875 39.996 1.6647
|
||||
19 0.925 39.744 1.84739
|
||||
20 0.975 39.424 2.0051
|
||||
20000 20
|
||||
1 0.025 40.028 -0.455513
|
||||
2 0.075 40.604 -0.307643
|
||||
3 0.125 41.084 -0.126048
|
||||
4 0.175 41.712 0.0515925
|
||||
5 0.225 41.844 0.186159
|
||||
6 0.275 40.028 0.277703
|
||||
7 0.325 40.98 0.370102
|
||||
8 0.375 38.264 0.538244
|
||||
9 0.425 39.888 0.676071
|
||||
10 0.475 40.412 0.807649
|
||||
11 0.525 39.46 1.00087
|
||||
12 0.575 40.332 1.10485
|
||||
13 0.625 40.4 1.1685
|
||||
14 0.675 39.964 1.31712
|
||||
15 0.725 40.2 1.40366
|
||||
16 0.775 38.32 1.52802
|
||||
17 0.825 38.3 1.72349
|
||||
18 0.875 39.408 1.83911
|
||||
19 0.925 39.26 2.03208
|
||||
20 0.975 39.512 2.11142
|
||||
25000 20
|
||||
1 0.025 38.228 -0.298243
|
||||
2 0.075 40.388 -0.158565
|
||||
3 0.125 39.98 -0.0210132
|
||||
4 0.175 40.812 0.0740089
|
||||
5 0.225 40.116 0.105815
|
||||
6 0.275 40.572 0.201768
|
||||
7 0.325 40.024 0.290641
|
||||
8 0.375 38.072 0.455947
|
||||
9 0.425 40.244 0.714136
|
||||
10 0.475 39.348 0.856726
|
||||
11 0.525 40.096 0.966253
|
||||
12 0.575 40.944 1.16831
|
||||
13 0.625 41.488 1.34074
|
||||
14 0.675 41.492 1.50019
|
||||
15 0.725 40.82 1.60717
|
||||
16 0.775 39.06 1.72409
|
||||
17 0.825 39.92 1.77278
|
||||
18 0.875 40.312 1.89303
|
||||
19 0.925 39.652 2.02035
|
||||
20 0.975 38.432 2.17021
|
||||
30000 20
|
||||
1 0.025 38.12 -0.280205
|
||||
2 0.075 38.664 -0.14915
|
||||
3 0.125 38.8 0.0147312
|
||||
4 0.175 38.608 0.0434195
|
||||
5 0.225 39.656 0.163451
|
||||
6 0.275 41.012 0.317398
|
||||
7 0.325 40.168 0.500728
|
||||
8 0.375 39.356 0.672385
|
||||
9 0.425 40.04 0.828584
|
||||
10 0.475 40.576 0.950531
|
||||
11 0.525 40.076 1.07062
|
||||
12 0.575 39.996 1.24959
|
||||
13 0.625 40.456 1.30905
|
||||
14 0.675 39.412 1.36273
|
||||
15 0.725 40.936 1.60995
|
||||
16 0.775 41.236 1.70266
|
||||
17 0.825 40.116 1.84535
|
||||
18 0.875 41.756 1.9541
|
||||
19 0.925 40.524 2.09308
|
||||
20 0.975 40.492 2.20129
|
||||
35000 20
|
||||
1 0.025 40.404 -0.159078
|
||||
2 0.075 38.26 -0.0586985
|
||||
3 0.125 38.944 0.0176549
|
||||
4 0.175 39.788 0.048144
|
||||
5 0.225 40.628 0.22801
|
||||
6 0.275 41.216 0.449908
|
||||
7 0.325 41.108 0.549029
|
||||
8 0.375 41.956 0.66003
|
||||
9 0.425 40.044 0.776742
|
||||
10 0.475 39.884 0.916092
|
||||
11 0.525 39.108 1.08394
|
||||
12 0.575 38.264 1.19468
|
||||
13 0.625 38.676 1.32698
|
||||
14 0.675 39 1.53229
|
||||
15 0.725 41.184 1.62152
|
||||
16 0.775 40.8 1.77714
|
||||
17 0.825 39.944 1.93521
|
||||
18 0.875 39.752 2.06747
|
||||
19 0.925 40.956 2.17283
|
||||
20 0.975 40.084 2.34543
|
||||
40000 20
|
||||
1 0.025 41.672 -0.219998
|
||||
2 0.075 41.052 -0.0690769
|
||||
3 0.125 39.08 0.00502154
|
||||
4 0.175 40 0.2124
|
||||
5 0.225 40.296 0.336344
|
||||
6 0.275 42.46 0.430182
|
||||
7 0.325 39.66 0.602977
|
||||
8 0.375 40.772 0.723553
|
||||
9 0.425 39.928 0.969229
|
||||
10 0.475 39.512 1.09986
|
||||
11 0.525 40.54 1.17274
|
||||
12 0.575 39.564 1.2647
|
||||
13 0.625 38.92 1.39656
|
||||
14 0.675 38.608 1.57314
|
||||
15 0.725 40.216 1.685
|
||||
16 0.775 40.12 1.80954
|
||||
17 0.825 38.384 1.83983
|
||||
18 0.875 38.96 1.98184
|
||||
19 0.925 39.768 2.18467
|
||||
20 0.975 40.488 2.35453
|
||||
45000 20
|
||||
1 0.025 39.56 -0.1943
|
||||
2 0.075 38.916 -0.0403499
|
||||
3 0.125 39.5 0.0919203
|
||||
4 0.175 41.036 0.271893
|
||||
5 0.225 39.304 0.390254
|
||||
6 0.275 39.352 0.623633
|
||||
7 0.325 39.896 0.688414
|
||||
8 0.375 39.92 0.750037
|
||||
9 0.425 39.612 0.856233
|
||||
10 0.475 39.492 0.965005
|
||||
11 0.525 39.312 1.11808
|
||||
12 0.575 39.58 1.28673
|
||||
13 0.625 38.884 1.42074
|
||||
14 0.675 40.54 1.58182
|
||||
15 0.725 40.54 1.80634
|
||||
16 0.775 40.888 1.90939
|
||||
17 0.825 41.768 1.95422
|
||||
18 0.875 40.3 2.11175
|
||||
19 0.925 41.428 2.21844
|
||||
20 0.975 40.172 2.32498
|
||||
50000 20
|
||||
1 0.025 40.12 -0.163352
|
||||
2 0.075 40.588 -0.00168776
|
||||
3 0.125 40.26 0.136035
|
||||
4 0.175 39.36 0.249927
|
||||
5 0.225 40.348 0.380791
|
||||
6 0.275 41.636 0.554812
|
||||
7 0.325 41.588 0.703608
|
||||
8 0.375 38.904 0.894523
|
||||
9 0.425 39.3 0.987644
|
||||
10 0.475 38.632 1.03641
|
||||
11 0.525 38.48 1.14402
|
||||
12 0.575 39.292 1.28132
|
||||
13 0.625 40.568 1.48475
|
||||
14 0.675 41.508 1.63155
|
||||
15 0.725 41.456 1.75546
|
||||
16 0.775 40.608 1.89197
|
||||
17 0.825 39.512 2.01335
|
||||
18 0.875 39.7 2.13666
|
||||
19 0.925 38.884 2.28025
|
||||
20 0.975 39.256 2.38188
|
||||
55000 20
|
||||
1 0.025 39.708 -0.108971
|
||||
2 0.075 39.556 0.0603669
|
||||
3 0.125 40.964 0.156842
|
||||
4 0.175 39.84 0.235199
|
||||
5 0.225 39.832 0.390198
|
||||
6 0.275 38.92 0.56712
|
||||
7 0.325 39.4 0.679256
|
||||
8 0.375 40.108 0.818705
|
||||
9 0.425 39.288 0.990146
|
||||
10 0.475 40.04 1.07411
|
||||
11 0.525 39.168 1.27756
|
||||
12 0.575 39.312 1.3978
|
||||
13 0.625 39.324 1.56102
|
||||
14 0.675 40.928 1.64474
|
||||
15 0.725 42.08 1.72534
|
||||
16 0.775 41.556 1.89499
|
||||
17 0.825 39.592 2.01979
|
||||
18 0.875 40.488 2.20276
|
||||
19 0.925 40.408 2.34696
|
||||
20 0.975 39.488 2.49583
|
||||
60000 20
|
||||
1 0.025 39.496 -0.100497
|
||||
2 0.075 38.604 -0.0102651
|
||||
3 0.125 39.684 0.178037
|
||||
4 0.175 39.192 0.341539
|
||||
5 0.225 38.844 0.439096
|
||||
6 0.275 40.14 0.486889
|
||||
7 0.325 39.736 0.664301
|
||||
8 0.375 41.032 0.815568
|
||||
9 0.425 40.94 1.00279
|
||||
10 0.475 40.856 1.16045
|
||||
11 0.525 40.5 1.31426
|
||||
12 0.575 40.156 1.40792
|
||||
13 0.625 39.98 1.51713
|
||||
14 0.675 40.16 1.70794
|
||||
15 0.725 40.888 1.81116
|
||||
16 0.775 40.284 1.88392
|
||||
17 0.825 40.088 2.08925
|
||||
18 0.875 39.94 2.32655
|
||||
19 0.925 39.22 2.45015
|
||||
20 0.975 40.26 2.50576
|
||||
65000 20
|
||||
1 0.025 39.676 -0.0670433
|
||||
2 0.075 41.028 0.043225
|
||||
3 0.125 41.004 0.176384
|
||||
4 0.175 41.996 0.361575
|
||||
5 0.225 41.088 0.552745
|
||||
6 0.275 40.812 0.670716
|
||||
7 0.325 39.744 0.801195
|
||||
8 0.375 38.808 0.803928
|
||||
9 0.425 38.584 0.928022
|
||||
10 0.475 39.976 1.13616
|
||||
11 0.525 39.796 1.29136
|
||||
12 0.575 40.972 1.46573
|
||||
13 0.625 39.92 1.56886
|
||||
14 0.675 40.084 1.70827
|
||||
15 0.725 40.048 1.87054
|
||||
16 0.775 39.976 2.01428
|
||||
17 0.825 39.7 2.11018
|
||||
18 0.875 39.988 2.2107
|
||||
19 0.925 37.956 2.34863
|
||||
20 0.975 38.844 2.48445
|
||||
70000 20
|
||||
1 0.025 39.408 -0.00302681
|
||||
2 0.075 39.7 0.129197
|
||||
3 0.125 39.764 0.286801
|
||||
4 0.175 39.632 0.443646
|
||||
5 0.225 40.22 0.465482
|
||||
6 0.275 41.76 0.647897
|
||||
7 0.325 41.244 0.82129
|
||||
8 0.375 40.724 0.906752
|
||||
9 0.425 39.484 1.03096
|
||||
10 0.475 39.708 1.14897
|
||||
11 0.525 39.576 1.28366
|
||||
12 0.575 39.788 1.45256
|
||||
13 0.625 40.448 1.5882
|
||||
14 0.675 40.224 1.72367
|
||||
15 0.725 39.412 1.78116
|
||||
16 0.775 40.096 1.89053
|
||||
17 0.825 39.456 2.03298
|
||||
18 0.875 40.148 2.23227
|
||||
19 0.925 39.476 2.42699
|
||||
20 0.975 39.732 2.49355
|
||||
75000 20
|
||||
1 0.025 40.948 -0.172942
|
||||
2 0.075 39.612 0.0368481
|
||||
3 0.125 38.896 0.252959
|
||||
4 0.175 40.46 0.45741
|
||||
5 0.225 41.6 0.540739
|
||||
6 0.275 40.356 0.623045
|
||||
7 0.325 41.396 0.71665
|
||||
8 0.375 40.12 0.942527
|
||||
9 0.425 38.808 1.05461
|
||||
10 0.475 40.34 1.18467
|
||||
11 0.525 39.876 1.29828
|
||||
12 0.575 39.956 1.3934
|
||||
13 0.625 38.692 1.63059
|
||||
14 0.675 37.8 1.80705
|
||||
15 0.725 40.844 1.92569
|
||||
16 0.775 40.972 2.07802
|
||||
17 0.825 40.224 2.18572
|
||||
18 0.875 39.82 2.31885
|
||||
19 0.925 39.38 2.39877
|
||||
20 0.975 39.9 2.45652
|
||||
80000 20
|
||||
1 0.025 39.784 -0.0665657
|
||||
2 0.075 39.884 0.0688813
|
||||
3 0.125 41.772 0.312162
|
||||
4 0.175 41.164 0.494595
|
||||
5 0.225 40.548 0.611019
|
||||
6 0.275 40.1 0.632487
|
||||
7 0.325 38.52 0.702356
|
||||
8 0.375 39.684 0.819079
|
||||
9 0.425 39.816 0.991753
|
||||
10 0.475 41.352 1.15255
|
||||
11 0.525 39.936 1.29366
|
||||
12 0.575 39.404 1.47041
|
||||
13 0.625 39.336 1.6785
|
||||
14 0.675 40.212 1.79326
|
||||
15 0.725 40.368 1.93652
|
||||
16 0.775 40.588 2.05911
|
||||
17 0.825 39.368 2.09269
|
||||
18 0.875 39.648 2.34305
|
||||
19 0.925 39.2 2.42405
|
||||
20 0.975 39.316 2.56819
|
||||
85000 20
|
||||
1 0.025 39.408 0.0297935
|
||||
2 0.075 39.316 0.112095
|
||||
3 0.125 39.564 0.230359
|
||||
4 0.175 39.66 0.376766
|
||||
5 0.225 41.048 0.55746
|
||||
6 0.275 39.992 0.689822
|
||||
7 0.325 39.792 0.825437
|
||||
8 0.375 40.22 0.871438
|
||||
9 0.425 39.912 1.01581
|
||||
10 0.475 39.328 1.1664
|
||||
11 0.525 40.864 1.29245
|
||||
12 0.575 39.764 1.40137
|
||||
13 0.625 37.768 1.70767
|
||||
14 0.675 40.28 1.80284
|
||||
15 0.725 40.896 1.85025
|
||||
16 0.775 40.412 1.99244
|
||||
17 0.825 39.436 2.1574
|
||||
18 0.875 40.924 2.38627
|
||||
19 0.925 40.696 2.48128
|
||||
20 0.975 40.72 2.67178
|
||||
90000 20
|
||||
1 0.025 40.28 0.0551947
|
||||
2 0.075 40.928 0.209965
|
||||
3 0.125 39.636 0.374114
|
||||
4 0.175 40.544 0.543279
|
||||
5 0.225 40.688 0.484909
|
||||
6 0.275 40.384 0.594895
|
||||
7 0.325 39.864 0.725557
|
||||
8 0.375 39.908 0.936843
|
||||
9 0.425 39.148 1.10227
|
||||
10 0.475 40.572 1.26264
|
||||
11 0.525 40.34 1.35539
|
||||
12 0.575 40.328 1.51105
|
||||
13 0.625 40.744 1.59789
|
||||
14 0.675 39.852 1.68812
|
||||
15 0.725 39.44 1.80735
|
||||
16 0.775 40.576 1.99386
|
||||
17 0.825 38.88 2.16786
|
||||
18 0.875 38.352 2.35497
|
||||
19 0.925 40.152 2.48042
|
||||
20 0.975 39.384 2.58549
|
||||
95000 20
|
||||
1 0.025 38.652 0.0675057
|
||||
2 0.075 39.408 0.234276
|
||||
3 0.125 40.336 0.287062
|
||||
4 0.175 40.224 0.453603
|
||||
5 0.225 41.616 0.509951
|
||||
6 0.275 40.624 0.629072
|
||||
7 0.325 40.716 0.83863
|
||||
8 0.375 41.224 0.968013
|
||||
9 0.425 39.028 1.1245
|
||||
10 0.475 40.008 1.23591
|
||||
11 0.525 39.688 1.30079
|
||||
12 0.575 39.992 1.47726
|
||||
13 0.625 39.912 1.66047
|
||||
14 0.675 40.32 1.82563
|
||||
15 0.725 41.2 1.89419
|
||||
16 0.775 40.316 1.96269
|
||||
17 0.825 39.92 2.11759
|
||||
18 0.875 39.592 2.35149
|
||||
19 0.925 38.924 2.47
|
||||
20 0.975 38.3 2.58544
|
||||
100000 20
|
||||
1 0.025 40.044 0.0139808
|
||||
2 0.075 40.56 0.207406
|
||||
3 0.125 41.612 0.343256
|
||||
4 0.175 42.06 0.392374
|
||||
5 0.225 40.02 0.588576
|
||||
6 0.275 40.484 0.745612
|
||||
7 0.325 39.08 0.845715
|
||||
8 0.375 40.672 1.05102
|
||||
9 0.425 39.408 1.14469
|
||||
10 0.475 39.396 1.26888
|
||||
11 0.525 39.448 1.33993
|
||||
12 0.575 39.476 1.48792
|
||||
13 0.625 39.684 1.60543
|
||||
14 0.675 39.264 1.70532
|
||||
15 0.725 40.08 1.89871
|
||||
16 0.775 40.328 1.99496
|
||||
17 0.825 40.236 2.0736
|
||||
18 0.875 39.636 2.24566
|
||||
19 0.925 39.72 2.4999
|
||||
20 0.975 38.792 2.66657
|
||||
105000 20
|
||||
1 0.025 40.296 0.0227351
|
||||
2 0.075 40.9 0.118698
|
||||
3 0.125 41.388 0.263959
|
||||
4 0.175 41.256 0.397214
|
||||
5 0.225 40.548 0.561162
|
||||
6 0.275 40.48 0.730855
|
||||
7 0.325 40.244 0.920718
|
||||
8 0.375 40.236 1.05117
|
||||
9 0.425 41.08 1.15534
|
||||
10 0.475 39.896 1.27183
|
||||
11 0.525 39.272 1.34162
|
||||
12 0.575 38.768 1.52379
|
||||
13 0.625 40.492 1.67655
|
||||
14 0.675 40.436 1.81388
|
||||
15 0.725 40.568 1.93304
|
||||
16 0.775 38.672 2.11396
|
||||
17 0.825 38.956 2.19031
|
||||
18 0.875 38.472 2.24916
|
||||
19 0.925 38.928 2.33358
|
||||
20 0.975 39.112 2.57182
|
||||
|
|
@ -0,0 +1,150 @@
|
|||
# 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 45.22 -0.0215999
|
||||
4 0.175 53.094 0.0239818
|
||||
5 0.225 52.33 -0.00740041
|
||||
6 0.275 49.694 -0.0271909
|
||||
7 0.325 50.596 0.0587613
|
||||
8 0.375 49.964 0.0596901
|
||||
9 0.425 49.116 0.0912273
|
||||
10 0.475 50.838 0.13849
|
||||
11 0.525 49.87 0.284957
|
||||
12 0.575 51.146 0.318384
|
||||
13 0.625 52.088 0.415968
|
||||
14 0.675 52.014 0.635039
|
||||
15 0.725 51.34 0.913678
|
||||
16 0.775 48.69 1.33998
|
||||
17 0.825 50.52 2.004
|
||||
18 0.875 23.48 2.50438
|
||||
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 46.648 -0.000970018
|
||||
4 0.175 52.126 0.0890499
|
||||
5 0.225 51.29 0.0762779
|
||||
6 0.275 51.024 0.198588
|
||||
7 0.325 49.542 0.265865
|
||||
8 0.375 51.258 0.369776
|
||||
9 0.425 50.178 0.48541
|
||||
10 0.475 50.856 0.671116
|
||||
11 0.525 51.596 0.835852
|
||||
12 0.575 50.138 0.992162
|
||||
13 0.625 49.724 1.18229
|
||||
14 0.675 50.102 1.47267
|
||||
15 0.725 50.662 1.79756
|
||||
16 0.775 51.142 2.10463
|
||||
17 0.825 50.304 2.44851
|
||||
18 0.875 23.41 2.65614
|
||||
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 47.21 0.0430345
|
||||
4 0.175 52.864 0.0974036
|
||||
5 0.225 52.06 0.168861
|
||||
6 0.275 52.916 0.271237
|
||||
7 0.325 51.04 0.410796
|
||||
8 0.375 50.084 0.557589
|
||||
9 0.425 51.01 0.713094
|
||||
10 0.475 51.748 0.833724
|
||||
11 0.525 47.544 0.956172
|
||||
12 0.575 46.038 1.16939
|
||||
13 0.625 47.052 1.53503
|
||||
14 0.675 49.176 1.83766
|
||||
15 0.725 51.124 2.04681
|
||||
16 0.775 51.926 2.25608
|
||||
17 0.825 53.194 2.47608
|
||||
18 0.875 25.014 2.63323
|
||||
19 0.925 0 0
|
||||
20 0.975 0 0
|
||||
40000 20
|
||||
1 0.025 0 0
|
||||
2 0.075 0 0
|
||||
3 0.125 45.042 0.0392581
|
||||
4 0.175 52.554 0.105209
|
||||
5 0.225 51.922 0.184101
|
||||
6 0.275 51.04 0.28511
|
||||
7 0.325 51.492 0.49002
|
||||
8 0.375 49.406 0.709675
|
||||
9 0.425 50.496 0.862857
|
||||
10 0.475 51.344 0.980319
|
||||
11 0.525 48.514 1.15822
|
||||
12 0.575 49.578 1.39003
|
||||
13 0.625 48.378 1.69191
|
||||
14 0.675 48.596 1.97016
|
||||
15 0.725 50.052 2.23436
|
||||
16 0.775 51.374 2.47114
|
||||
17 0.825 54.178 2.62849
|
||||
18 0.875 26.034 2.67856
|
||||
19 0.925 0 0
|
||||
20 0.975 0 0
|
||||
50000 20
|
||||
1 0.025 0 0
|
||||
2 0.075 0 0
|
||||
3 0.125 45.894 0.0848964
|
||||
4 0.175 51.234 0.215681
|
||||
5 0.225 52.424 0.318127
|
||||
6 0.275 52.188 0.424113
|
||||
7 0.325 51.372 0.647998
|
||||
8 0.375 49.64 0.822176
|
||||
9 0.425 46.658 0.980504
|
||||
10 0.475 51.724 1.18072
|
||||
11 0.525 50.314 1.37386
|
||||
12 0.575 51.078 1.55686
|
||||
13 0.625 52.536 1.71776
|
||||
14 0.675 52.388 1.86494
|
||||
15 0.725 49.63 2.10648
|
||||
16 0.775 50.61 2.33368
|
||||
17 0.825 49.33 2.50284
|
||||
18 0.875 22.98 2.6457
|
||||
19 0.925 0 0
|
||||
20 0.975 0 0
|
||||
60000 20
|
||||
1 0.025 0 0
|
||||
2 0.075 0 0
|
||||
3 0.125 46.968 0.0408075
|
||||
4 0.175 51.692 0.204475
|
||||
5 0.225 48.82 0.358701
|
||||
6 0.275 49.544 0.547087
|
||||
7 0.325 49.972 0.685537
|
||||
8 0.375 49.608 0.827083
|
||||
9 0.425 51.486 1.04957
|
||||
10 0.475 50.154 1.2679
|
||||
11 0.525 49.654 1.43157
|
||||
12 0.575 50.67 1.59638
|
||||
13 0.625 51.94 1.72873
|
||||
14 0.675 52.456 1.8852
|
||||
15 0.725 51.496 2.06822
|
||||
16 0.775 51.516 2.27431
|
||||
17 0.825 51.542 2.44986
|
||||
18 0.875 22.482 2.63571
|
||||
19 0.925 0 0
|
||||
20 0.975 0 0
|
||||
70000 20
|
||||
1 0.025 0 0
|
||||
2 0.075 0 0
|
||||
3 0.125 45.09 0.0508668
|
||||
4 0.175 49.42 0.179149
|
||||
5 0.225 51.216 0.398422
|
||||
6 0.275 51.022 0.608737
|
||||
7 0.325 49.168 0.763413
|
||||
8 0.375 51.53 0.915924
|
||||
9 0.425 49.268 1.10732
|
||||
10 0.475 50.228 1.26888
|
||||
11 0.525 49.894 1.42277
|
||||
12 0.575 51.222 1.62554
|
||||
13 0.625 48.75 1.79386
|
||||
14 0.675 53.434 1.93903
|
||||
15 0.725 50.482 2.16894
|
||||
16 0.775 51.518 2.3745
|
||||
17 0.825 53.188 2.54107
|
||||
18 0.875 24.57 2.64906
|
||||
19 0.925 0 0
|
||||
20 0.975 0 0
|
||||
Loading…
Reference in New Issue