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new fix halt command, other sundry small bug fixes

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Steve Plimpton
2016-10-18 13:11:40 -06:00
parent 713b2af067
commit 2106dce2b3
41 changed files with 118040 additions and 110939 deletions
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LAMMPS (13 Oct 2016)
# sample LAMMPS input script for viscosity of 2d LJ liquid
# Einstein form of Green-Kubo
# 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 p equal 400 # correlation length
variable s equal 5 # sample interval
variable d equal $p*$s # dump interval
variable d equal 400*$s
variable d equal 400*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
# equilibration run
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
thermo $d
thermo 2000
run 10000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 27 27 1
Memory usage per processor = 2.47956 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -1.56492 0 -0.56617 -1.535262
2000 1.0164992 -1.6006146 0 -0.58538603 0.88642098
4000 1.0955206 -1.6156387 0 -0.52148756 0.94410568
6000 1.0384014 -1.6029223 0 -0.5658189 0.82862123
8000 1.0035814 -1.5749989 0 -0.57267191 1.1514978
10000 1.0149864 -1.5834783 0 -0.56976064 0.94535991
Loop time of 1.69247 on 1 procs for 10000 steps with 800 atoms
Performance: 2552489.906 tau/day, 5908.541 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.93981 | 0.93981 | 0.93981 | 0.0 | 55.53
Neigh | 0.22459 | 0.22459 | 0.22459 | 0.0 | 13.27
Comm | 0.028411 | 0.028411 | 0.028411 | 0.0 | 1.68
Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00
Modify | 0.4531 | 0.4531 | 0.4531 | 0.0 | 26.77
Other | | 0.04649 | | | 2.75
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 262 ave 262 max 262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5587 ave 5587 max 5587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5587
Ave neighs/atom = 6.98375
Neighbor list builds = 1101
Dangerous builds = 0
velocity all scale $t
velocity all scale 1
unfix 2
# Einstein viscosity calculation
reset_timestep 0
# Define distinct components of symmetric traceless stress tensor
variable pxy equal pxy
variable pxx equal pxx-press
fix avstress all ave/time $s $p $d v_pxy v_pxx ave one file einstein.dat
fix avstress all ave/time 5 $p $d v_pxy v_pxx ave one file einstein.dat
fix avstress all ave/time 5 400 $d v_pxy v_pxx ave one file einstein.dat
fix avstress all ave/time 5 400 2000 v_pxy v_pxx ave one file einstein.dat
# Diagonal components of SS are larger by factor 2-2/d,
# which is 4/3 for d=3, but 1 for d=2.
# See Daivis and Evans, J.Chem.Phys, 100, 541-547 (1994)
variable scale equal vol/(2.0*$t*dt*$d)
variable scale equal vol/(2.0*1*dt*$d)
variable scale equal vol/(2.0*1*dt*2000)
variable diagfac equal 2-2/2
variable deltasqxy equal (f_avstress[1]*$d*dt)^2
variable deltasqxy equal (f_avstress[1]*2000*dt)^2
variable deltasqxx equal (f_avstress[2]*$d*dt)^2/${diagfac}
variable deltasqxx equal (f_avstress[2]*2000*dt)^2/${diagfac}
variable deltasqxx equal (f_avstress[2]*2000*dt)^2/1
# compute mean square displacements as running averages
fix avdeltasq all ave/time $d 1 $d v_deltasqxy v_deltasqxx ave running
fix avdeltasq all ave/time 2000 1 $d v_deltasqxy v_deltasqxx ave running
fix avdeltasq all ave/time 2000 1 2000 v_deltasqxy v_deltasqxx ave running
# convert to viscosities
variable vxy equal f_avdeltasq[1]*${scale}
variable vxy equal f_avdeltasq[1]*66.6666666666667
variable vxx equal f_avdeltasq[2]*${scale}
variable vxx equal f_avdeltasq[2]*66.6666666666667
thermo_style custom step temp pe press pxy v_vxy v_vxx
run 500000
Memory usage per processor = 2.47956 Mbytes
Step Temp PotEng Press Pxy v_vxy v_vxx
0 1 -1.5834783 0.93637929 0.013123478 0 0
2000 0.99103273 -1.5739065 0.96182762 0.032871709 0.41926791 0.38581032
4000 1.0416298 -1.6251611 0.9238985 0.02532039 0.35795442 0.29928221
6000 1.0033402 -1.5867776 1.049074 0.056300627 0.29372872 1.5092739
8000 1.0003681 -1.5843096 1.1886635 0.019361031 0.48384709 1.8517115
10000 1.0195921 -1.6022966 0.9009639 -0.075997173 0.67256908 1.5843784
12000 1.0026283 -1.5853941 0.90425907 -0.10655349 0.60161687 1.3594007
14000 1.0062891 -1.5897213 1.120094 0.078261625 0.97450451 1.2282067
16000 0.97921785 -1.5613249 1.056538 -0.27861922 0.87752053 1.1451558
18000 1.012419 -1.5961271 1.0278053 0.022229371 1.5009689 1.0422023
20000 1.0117709 -1.5948272 0.97722275 0.0075466982 1.3698953 0.99945232
22000 1.0008808 -1.5833286 1.0572608 0.087832931 1.3110237 0.93493793
24000 1.0002975 -1.5837822 1.0118667 -0.068081725 1.2215237 0.93661445
26000 0.98509665 -1.5675621 1.1898824 0.21810836 1.3153554 0.87730504
28000 0.9891689 -1.5722635 1.1456688 0.12141752 1.490948 0.90642777
30000 1.0071582 -1.5908732 0.96554132 0.017641823 1.454491 0.95707045
32000 1.0076807 -1.5909133 1.1047186 0.044265263 1.4451215 0.9167669
34000 0.95874174 -1.54087 1.362955 -0.14025695 1.4687664 0.89946229
36000 0.99528173 -1.5791377 1.0970028 -0.016714523 1.4188568 0.88993465
38000 1.0124371 -1.5952165 0.99493986 -0.041410673 1.3575213 0.94345659
40000 1.0141237 -1.5974959 0.98549019 0.047454345 1.3425092 0.89871657
42000 1.0274867 -1.6103177 0.93801507 0.089635945 1.2942122 0.86538125
44000 0.98700259 -1.5693265 0.94306661 -0.045695708 1.3728992 0.93162122
46000 1.0080948 -1.591735 1.0304791 -0.0046135743 1.3174697 0.89594482
48000 0.97227783 -1.5551815 1.1829894 0.042219544 1.2647775 0.87200134
50000 0.99046716 -1.5732492 1.0095618 0.018697031 1.221817 0.84123547
52000 1.0129697 -1.5965188 0.88794241 -0.045990748 1.1856229 0.9040415
54000 1.0013276 -1.5843748 1.0246693 0.012464296 1.2889061 0.87286599
56000 1.0385716 -1.6218376 0.75426191 -0.04775685 1.2504841 0.84682228
58000 1.0107757 -1.5935394 1.0239619 0.029529278 1.2134635 0.9938075
60000 1.0177033 -1.6004904 0.94723439 -0.16871762 1.2535747 1.0125806
62000 1.0210737 -1.6038196 1.0225179 0.079638703 1.215309 0.98168447
64000 1.0106132 -1.5941352 1.0188777 0.02699431 1.1836603 0.97574934
66000 0.98531307 -1.5684662 1.1224354 -0.0069578014 1.2557176 0.99054037
68000 0.99450728 -1.5785884 1.3016366 0.056607824 1.2198402 1.0305974
70000 0.98874589 -1.5720858 1.0724556 -0.022405835 1.1860738 1.0020293
72000 1.0108814 -1.5935405 0.92375729 -0.12669224 1.1627555 0.97777367
74000 1.0098348 -1.5932383 1.0635024 -0.12956833 1.1387216 0.99028812
76000 1.0089021 -1.5925365 0.98626851 -0.20311631 1.1527717 0.97238965
78000 1.002405 -1.5857268 1.008097 -0.089615503 1.1255136 0.94930557
80000 1.0266582 -1.6095848 1.0493411 0.16631226 1.1416236 0.96066686
82000 1.01242 -1.5953224 0.81710829 0.18713063 1.1208021 0.94504086
84000 1.0262474 -1.6102703 1.1125949 -0.0012088503 1.1685343 0.93574513
86000 0.99599827 -1.5786216 1.0337621 -0.0056500173 1.1619022 0.91502714
88000 0.98713531 -1.5701336 1.0665747 -0.10237303 1.2033676 0.91683937
90000 1.0156011 -1.5996767 0.96906164 0.13894564 1.1877816 0.91164181
92000 1.0306883 -1.6137656 0.78929887 0.0089544803 1.1655216 0.89238295
94000 0.98455669 -1.5668138 1.1917323 0.025629181 1.1415233 0.88999487
96000 0.99528576 -1.5779727 1.1055136 0.020277014 1.1220378 0.884028
98000 1.0504589 -1.6338024 0.99135546 -0.051989636 1.0995983 0.88195356
100000 0.98210335 -1.5653161 1.0867432 0.091525725 1.0788118 0.86708357
102000 1.0316494 -1.6156561 1.1350259 0.072311903 1.0682988 0.85879527
104000 1.0292338 -1.6126651 0.83829357 -0.04098328 1.0674517 0.90910693
106000 0.98153521 -1.5647366 1.0653974 -4.3227008e-05 1.048242 0.91634683
108000 1.0074159 -1.5909608 1.0048635 0.1947269 1.1066118 0.96168226
110000 1.0007684 -1.5838251 1.1603181 0.13820163 1.0869248 0.96825039
112000 0.98637814 -1.5692736 1.0037644 0.049907343 1.0678816 0.95140325
114000 0.99310586 -1.574972 1.0896413 -0.079352378 1.049685 0.95078035
116000 0.98829858 -1.5705137 0.87861443 0.05118496 1.0673701 0.93474367
118000 1.01049 -1.5933529 0.96002545 -0.12320659 1.06809 0.94388888
120000 1.0218378 -1.6050064 0.89637436 0.02750584 1.0507296 0.9721852
122000 1.0263547 -1.6090242 0.95854694 0.0034110405 1.0519885 0.97478734
124000 0.9899202 -1.5732471 1.0492908 -0.13855042 1.0352928 0.95932329
126000 0.98192121 -1.5648602 1.1372352 0.16313842 1.0195242 0.96122299
128000 1.002862 -1.5860432 0.97650147 0.048928455 1.0422628 0.97854238
130000 0.99785761 -1.5808342 0.93146735 0.026478401 1.042581 0.99155317
132000 0.98956541 -1.5724182 0.96523389 -0.10052306 1.027027 0.98847097
134000 1.0019397 -1.5848811 1.0447894 0.13871691 1.016337 0.9846235
136000 1.0321449 -1.6162667 1.1072168 -0.15369414 1.0062486 0.99959003
138000 1.0239483 -1.6070861 0.82920716 -0.011872404 0.99440555 0.98531922
140000 1.0082907 -1.5911532 1.0012771 0.027192581 0.98750923 1.0234574
142000 1.0007865 -1.5839168 1.0399048 -0.096251148 1.0112715 1.0110141
144000 1.0001664 -1.5824827 1.0071962 -0.083449668 1.0100611 1.0191469
146000 1.0202238 -1.6043224 1.0702284 -0.063595518 1.0113284 1.0091825
148000 1.0248683 -1.6088702 1.0227875 0.069198975 1.0099355 1.0038023
150000 1.0127614 -1.595093 0.80897516 0.0044443031 1.002562 0.99323586
152000 1.0028044 -1.58605 1.0857002 -0.059930891 0.99898861 0.98463631
154000 1.0149836 -1.597497 0.82631625 0.085962962 0.98807287 0.97473529
156000 0.99818966 -1.5813132 1.035248 -0.029178797 0.97557066 0.9653792
158000 1.0023756 -1.5858717 0.94465038 -0.056571392 0.9646132 0.95331791
160000 0.99847665 -1.5819798 1.0656894 -0.022026678 0.97680099 0.99699456
162000 0.98084763 -1.5637747 1.2446958 0.097934009 0.96520059 0.99886917
164000 0.98358665 -1.5664883 1.1626742 -0.010830507 0.95857867 0.98697029
166000 1.0176133 -1.6002621 0.91335665 0.054966014 0.97897499 1.0064186
168000 1.0252828 -1.6091158 1.0562376 0.025372153 0.96968537 1.0117261
170000 1.0429701 -1.6246241 0.78042973 -0.088860018 0.98832737 1.0091494
172000 1.0167826 -1.5995939 0.93307169 -0.0028786839 0.97757064 1.0140023
174000 1.0067129 -1.5892333 0.93660255 0.13405338 1.0256516 1.0130713
176000 1.0142368 -1.5969856 1.1376546 -0.039887725 1.0142342 1.0042825
178000 1.0337679 -1.6167973 0.88782002 -0.013087286 1.0196301 1.0360511
180000 0.96700375 -1.5494313 1.2700192 -0.17359042 1.0315247 1.0457286
182000 1.0128669 -1.5958728 1.0325786 -0.11340517 1.0279582 1.0364275
184000 1.0016786 -1.5849657 1.2423822 -0.04019647 1.0270552 1.028752
186000 1.0068219 -1.5892056 0.91016442 0.12827957 1.0222492 1.0326718
188000 1.0111052 -1.5936203 0.84190116 0.11675343 1.0132227 1.0349714
190000 1.0428535 -1.6252876 0.84579508 0.074521906 1.0026939 1.0388207
192000 0.98196941 -1.5644931 1.1089098 0.10878744 0.99394843 1.0299225
194000 1.0060461 -1.5891845 1.0637631 0.0094883212 0.98560308 1.0478014
196000 1.009729 -1.5927481 1.0375371 0.001016821 0.98435144 1.0504309
198000 1.0130466 -1.5961561 0.94423285 -0.065299989 0.97454291 1.0416243
200000 0.99556457 -1.578527 1.0479236 -0.078093695 0.96545375 1.0526692
202000 1.0024053 -1.5849364 1.0110919 -0.011771169 0.9561055 1.0509412
204000 1.0487373 -1.6329308 0.96913936 0.092389554 0.94987394 1.0543579
206000 1.0040089 -1.5867752 0.87055365 -0.0029267837 0.9567723 1.0463902
208000 0.98635833 -1.5695234 1.1193994 0.043854107 0.95068021 1.0683786
210000 0.99172336 -1.5744133 1.0945983 -0.047827928 0.94448675 1.0661744
212000 0.99572889 -1.5790512 1.1375524 -0.19281467 0.94310134 1.0562378
214000 1.0146878 -1.5975136 0.93324057 0.023347328 0.94263065 1.046519
216000 0.99707471 -1.5796874 0.96782693 0.083402848 0.93858777 1.0369438
218000 1.0072021 -1.5896781 0.8155869 -0.094678429 0.9324393 1.0402187
220000 0.99829642 -1.5812727 1.0862336 -0.057344135 0.92566931 1.0397392
222000 1.0214364 -1.6037091 1.0020523 -0.081278441 0.91849564 1.032842
224000 1.0007703 -1.583861 1.1398771 -0.014848249 0.91289746 1.0653713
226000 1.0160887 -1.5986412 0.97725713 -0.061995296 0.92331797 1.0560269
228000 1.0094934 -1.5930023 1.040651 0.0079530479 0.91726191 1.0492381
230000 0.98902579 -1.5714487 1.050377 -0.02091325 0.90947876 1.0601329
232000 0.98365162 -1.5665923 1.1795485 0.007265917 0.90850244 1.0527928
234000 0.98804235 -1.5705815 0.99142023 -0.14096873 0.90260469 1.0522485
236000 1.0111715 -1.5944579 1.0365441 0.03705863 0.89687478 1.0650694
238000 1.028486 -1.6112797 0.77859138 0.03686834 0.88950376 1.0613943
240000 1.0048364 -1.5883043 1.0507628 0.177815 0.88491797 1.0540196
242000 1.0612408 -1.6455438 0.80528323 -0.065846556 0.87805554 1.047094
244000 0.99451698 -1.577672 0.90507771 0.0090582429 0.87117885 1.0414447
246000 1.0215777 -1.6050443 0.88605366 -0.033084099 0.86431702 1.0330488
248000 1.0346251 -1.6179476 1.0266325 0.042180226 0.8640658 1.0319629
250000 0.97725995 -1.5600316 0.99997539 0.046921107 0.85977157 1.0423435
252000 1.0045133 -1.5877785 1.2089315 -0.20100537 0.85362501 1.038709
254000 1.0396556 -1.6230252 0.8806146 0.16822159 0.847332 1.0358375
256000 0.99769832 -1.5808696 1.0692142 0.03603972 0.84086272 1.0290594
258000 0.97543457 -1.5580142 1.0623702 0.076387425 0.83692757 1.0365855
260000 0.99005919 -1.5729678 1.0412698 -0.19142244 0.8306184 1.0329137
262000 1.0014908 -1.5850781 1.0353971 0.10763251 0.82439244 1.0256642
264000 1.0392437 -1.6231176 1.0236348 -0.19905313 0.81842954 1.0180519
266000 1.0110595 -1.5936149 0.943378 -0.055766989 0.81566316 1.0185788
268000 1.0155932 -1.5990965 0.84263415 -0.046929409 0.81998209 1.0239593
270000 1.060652 -1.6449021 0.75643153 -0.10294749 0.81609283 1.0386067
272000 1.0069743 -1.5895439 0.97553062 0.029040039 0.81351378 1.0375075
274000 1.0463214 -1.6293543 0.67594148 -0.0069642173 0.80767486 1.0403024
276000 1.0042636 -1.5875148 0.98929276 -0.12449786 0.80322846 1.0331136
278000 0.97917004 -1.5627321 1.1268906 -0.078323442 0.8102638 1.0318867
280000 1.0082531 -1.5907083 1.0527782 -0.036059017 0.80597557 1.0481782
282000 1.0154843 -1.5985096 0.92086705 -0.068530775 0.80179106 1.073873
284000 1.0098619 -1.5927428 1.036216 0.037750753 0.8112042 1.067422
286000 1.0066095 -1.588402 0.98446812 0.02654871 0.80832515 1.0667938
288000 1.0108484 -1.5932756 0.9938665 0.0014634473 0.80352165 1.080693
290000 1.0084713 -1.5916424 0.97267996 -0.16071115 0.80043111 1.0816066
292000 1.0056589 -1.5888464 0.84166635 0.11872697 0.7982537 1.0747896
294000 1.0209933 -1.6049531 0.9891441 -0.08837825 0.79291613 1.0741692
296000 0.99782768 -1.5811255 1.0931691 0.03252435 0.79104136 1.0866176
298000 0.97158829 -1.5544768 1.0587163 -0.020509263 0.78578918 1.0885357
300000 0.99635509 -1.5797521 1.0508706 -0.13999572 0.79997303 1.0997452
302000 1.0244367 -1.6074122 0.98051456 0.078987418 0.80030881 1.0995395
304000 1.0164691 -1.599263 0.92957417 -0.052090111 0.79628244 1.0931733
306000 0.99640652 -1.5798263 1.0046382 -0.17696034 0.79868947 1.0904769
308000 0.99001053 -1.5729715 1.0661668 -0.040494857 0.79359692 1.0911752
310000 1.0176688 -1.6008189 0.88160706 -0.16255132 0.7885584 1.0842801
312000 1.0030797 -1.5862445 1.1056347 0.2012843 0.78631107 1.0817648
314000 1.0135412 -1.5963385 0.89411346 0.14573277 0.79263889 1.0968231
316000 1.0289246 -1.6116769 0.95183363 -0.13790235 0.78774407 1.104116
318000 1.0272076 -1.6108119 1.0546778 -0.15570037 0.78290345 1.0975264
320000 1.0233555 -1.605886 0.69600824 -0.051301259 0.78829232 1.09266
322000 1.0276771 -1.6115588 1.006656 -0.037166444 0.7929092 1.1049954
324000 1.0009085 -1.583632 1.1030988 -0.045003287 0.78813539 1.0982174
326000 0.99820481 -1.5808746 0.96157265 0.0051561382 0.78352469 1.0927727
328000 1.0034746 -1.5866592 0.9828709 0.04098644 0.78017024 1.1021054
330000 0.9855772 -1.5690259 1.2748992 0.216881 0.77581501 1.1148803
332000 0.9965209 -1.5793357 1.1130749 0.090747874 0.77153933 1.1084502
334000 1.035755 -1.6181093 0.88167554 0.02819393 0.77362798 1.101853
336000 0.99996774 -1.582885 1.0190301 0.063460214 0.7730658 1.1168918
338000 0.99767487 -1.5806236 1.0766267 0.17431208 0.84891175 1.114904
340000 1.0253142 -1.6080987 0.95542815 -0.057965391 0.84475717 1.119315
342000 1.0068098 -1.5893898 0.97259996 0.10715327 0.84600544 1.1134594
344000 0.99340991 -1.5757393 1.0870946 -0.068506912 0.84493383 1.1166996
346000 1.0120696 -1.5950574 1.0131809 -0.053688663 0.85345684 1.1136118
348000 1.0309753 -1.6139898 0.89960386 -0.060363095 0.84882315 1.1073002
350000 1.0037776 -1.5861394 1.0091603 0.02135905 0.84400778 1.1065317
352000 0.98591728 -1.5680629 1.1377659 -0.083236455 0.84339812 1.1002993
354000 1.0080397 -1.5904616 0.80849869 0.00928565 0.839096 1.1021557
356000 1.0580451 -1.6407084 0.75557573 -0.072592855 0.83455195 1.104521
358000 1.030585 -1.6137874 1.0380857 -0.080811662 0.82993805 1.1008832
360000 1.0095237 -1.5931114 1.054976 -0.16712924 0.82622185 1.114334
362000 1.0310879 -1.614041 0.84077595 0.080477352 0.82210684 1.110334
364000 1.0000238 -1.5823394 1.1775906 0.0031139552 0.81775187 1.1202628
366000 1.0190616 -1.6010113 0.92848622 -0.046387272 0.81781978 1.1264338
368000 1.0089574 -1.591851 0.88967276 0.084507509 0.82548053 1.1212356
370000 0.98626285 -1.5690591 1.0389475 0.15747394 0.82583189 1.1154499
372000 1.0179928 -1.6012532 0.95338149 -0.079240909 0.82167358 1.1144564
374000 1.0036723 -1.5864866 0.91169472 0.038159086 0.82140017 1.1085543
376000 1.0059869 -1.5884349 0.90711389 -0.093438168 0.8175783 1.1153576
378000 1.0376167 -1.6201331 0.96969013 -0.11849733 0.81376748 1.1099608
380000 0.98982394 -1.5727352 1.1608252 -0.038393364 0.81568758 1.1079312
382000 0.97137184 -1.5536171 0.96619112 -0.034678175 0.82814609 1.1093848
384000 0.99272978 -1.5762779 1.0509393 0.032343038 0.82443143 1.1102277
386000 1.0100648 -1.5930531 0.96303847 -0.0497874 0.8208917 1.1139354
388000 0.99635597 -1.5791363 1.016829 -0.04531565 0.81880723 1.123366
390000 1.0128857 -1.596226 1.0168535 0.030123764 0.8154196 1.1178207
392000 1.0414799 -1.6256855 0.91612676 0.052204166 0.83525866 1.1123266
394000 0.98112978 -1.5641253 1.0438272 -0.068667673 0.83283911 1.1079269
396000 0.97787678 -1.5598426 1.0131718 -0.033109536 0.82986658 1.1023614
398000 1.0292431 -1.6119808 0.90622851 -0.082576483 0.8257706 1.0998351
400000 1.0026087 -1.585683 1.0275497 0.087158222 0.82322877 1.0977666
402000 1.0163706 -1.598545 0.96588365 -0.029125811 0.81982673 1.0926389
404000 1.0262493 -1.6102647 0.79007094 0.0079598958 0.82007072 1.0907315
406000 0.99487107 -1.5778515 0.83977277 0.066596384 0.81631134 1.0866073
408000 1.0108518 -1.5941246 1.1412871 0.041085191 0.81420279 1.1112395
410000 1.0026966 -1.5853826 1.1125145 0.021404009 0.81421483 1.1075314
412000 1.0027426 -1.5856908 1.1445941 0.10077025 0.81035844 1.1221605
414000 1.0525169 -1.6352976 0.6688189 -0.071885452 0.80922951 1.117048
416000 0.95514842 -1.5380164 1.2198976 -0.020098364 0.81039185 1.1127016
418000 0.99853286 -1.581907 1.040174 -0.043752958 0.83070976 1.1151814
420000 0.96432983 -1.5472735 1.2000605 0.0284884 0.82688067 1.1201892
422000 1.0110338 -1.5937639 0.88925615 -0.0056255993 0.83729353 1.1266963
424000 1.0077925 -1.5914573 1.0625448 0.078586775 0.83465757 1.1235583
426000 0.98743189 -1.57002 1.0888581 0.12563331 0.83275041 1.1193766
428000 1.0112301 -1.5939984 0.91688673 -0.1605337 0.82889693 1.121168
430000 1.0283254 -1.6119787 0.83233694 0.047589962 0.8296882 1.1165262
432000 0.97982409 -1.5625913 1.1875522 -0.060520907 0.8264448 1.1156609
434000 0.9830003 -1.5662434 1.2882445 0.026552191 0.82362897 1.1251296
436000 0.98158695 -1.5642196 1.2184202 0.10011832 0.81988328 1.1202386
438000 1.0174602 -1.6006392 0.98983657 -0.26731543 0.82359277 1.1194173
440000 1.0147922 -1.5986583 0.99723521 0.10312258 0.82668874 1.1166321
442000 1.0185438 -1.6025919 0.95378608 0.032898335 0.8376384 1.1141027
444000 0.97737381 -1.5597895 1.2100163 0.022311362 0.85102822 1.1150521
446000 0.99593648 -1.5791062 1.0999746 -0.041825149 0.85489871 1.1105882
448000 1.0259234 -1.6095208 0.90080955 -0.057452702 0.85131792 1.105654
450000 0.98873973 -1.5717826 1.0019177 -0.14057947 0.84916741 1.1007825
452000 1.0059102 -1.5895389 1.0666545 0.014242262 0.84548682 1.096266
454000 0.99943215 -1.5826409 1.1353551 0.070613563 0.84193028 1.0914609
456000 0.99123683 -1.574133 1.1310395 -0.019958521 0.85786896 1.0872
458000 0.98476743 -1.5685042 1.0628314 -0.024302081 0.86756819 1.0850446
460000 1.0139076 -1.5963225 1.0181222 0.089182002 0.87724533 1.0827991
462000 1.0113822 -1.5955924 1.1739975 -0.10175863 0.89205773 1.0951284
464000 1.0228404 -1.607263 1.0517714 -0.031783966 0.89340123 1.0913457
466000 1.0126934 -1.5964207 0.96656763 -0.015021156 0.89086201 1.0870365
468000 1.0070377 -1.5912579 1.0378727 -0.0077122994 0.88981469 1.0868451
470000 0.99238797 -1.5760561 1.0832266 -0.041876018 0.88670298 1.0888446
472000 1.0169724 -1.6006383 0.90761167 -0.12563948 0.89441625 1.0855102
474000 1.0025279 -1.585529 1.0050948 0.043906331 0.89302764 1.0812461
476000 0.99536702 -1.5780191 0.89444096 0.14592241 0.89683614 1.077964
478000 0.98866565 -1.5720704 1.1754384 0.048623957 0.89407347 1.0917047
480000 0.98572668 -1.5687903 0.90601784 -0.26268845 0.89230666 1.087992
482000 1.014423 -1.59804 0.98209159 0.069121411 0.89149689 1.0836584
484000 1.0090002 -1.5916356 0.9957509 -0.09367221 0.9170021 1.1011703
486000 0.99962993 -1.5834522 1.0977267 -0.15748171 0.91654366 1.0989507
488000 0.98394002 -1.5667132 1.0400853 -0.054203925 0.91811726 1.1150492
490000 1.0216626 -1.6057027 0.95663779 -0.076119485 0.91665173 1.1116068
492000 0.98450357 -1.5677506 1.2970783 -0.1684919 0.91932358 1.1071252
494000 1.022591 -1.6056696 0.82845032 -0.10149084 0.91562447 1.1057524
496000 1.0317595 -1.6157971 0.79413446 0.12970065 0.92063013 1.102386
498000 1.0375923 -1.6219641 1.0063299 0.0090318777 0.94925707 1.1005841
500000 1.009533 -1.5922817 0.92939388 0.051496977 0.95185481 1.0969849
Loop time of 70.5997 on 1 procs for 500000 steps with 800 atoms
Performance: 3059502.219 tau/day, 7082.181 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 47.621 | 47.621 | 47.621 | 0.0 | 67.45
Neigh | 12.109 | 12.109 | 12.109 | 0.0 | 17.15
Comm | 1.5187 | 1.5187 | 1.5187 | 0.0 | 2.15
Output | 0.0026052 | 0.0026052 | 0.0026052 | 0.0 | 0.00
Modify | 6.9725 | 6.9725 | 6.9725 | 0.0 | 9.88
Other | | 2.375 | | | 3.36
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 271 ave 271 max 271 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5622 ave 5622 max 5622 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5622
Ave neighs/atom = 7.0275
Neighbor list builds = 59121
Dangerous builds = 0
variable etaxy equal v_vxy
variable etaxx equal v_vxx
variable eta equal 0.5*(${etaxy}+${etaxx})
variable eta equal 0.5*(0.951854813936217+${etaxx})
variable eta equal 0.5*(0.951854813936217+1.09698487634149)
print "running average viscosity: ${eta}"
running average viscosity: 1.02441984513885
Total wall time: 0:01:12

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

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LAMMPS (13 Oct 2016)
# 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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 27 27 1
Memory usage per processor = 2.47956 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 0.9411767 -1.6155061 0 -0.67550589 0.79353873
Loop time of 0.860626 on 1 procs for 5000 steps with 800 atoms
Performance: 2509801.057 tau/day, 5809.725 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.48372 | 0.48372 | 0.48372 | 0.0 | 56.21
Neigh | 0.11227 | 0.11227 | 0.11227 | 0.0 | 13.05
Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 1.68
Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01
Modify | 0.22682 | 0.22682 | 0.22682 | 0.0 | 26.35
Other | | 0.02332 | | | 2.71
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
compute layers all chunk/atom bin/1d y center 0.05 units reduced
fix 5 all ave/chunk 20 50 1000 layers vx 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
Memory usage per processor = 2.72975 Mbytes
Step Temp E_pair TotEng Press f_4 v_dVx
5000 1 -1.6155061 -0.61675613 0.82878859 0 0
6000 0.99205567 -1.6073706 -0.61655497 0.80256133 -40.441513 0.49442509
7000 0.98076638 -1.5968401 -0.6172997 0.93482147 -74.701801 0.81873121
8000 0.99350602 -1.6093282 -0.61706408 1.0032966 -108.00017 1.0369989
9000 1.0130047 -1.6282491 -0.61651065 0.89200717 -133.06372 1.1272589
10000 1.0016704 -1.6170906 -0.61667231 1.0115493 -164.86086 1.1885507
11000 0.99991137 -1.6160496 -0.61738807 0.95811584 -190.62317 1.3389184
12000 0.96344622 -1.5793561 -0.6171142 1.0416296 -221.40727 1.2111221
13000 0.98692912 -1.6022586 -0.61656313 0.9183328 -250.6677 1.4028399
14000 1.0007815 -1.6169097 -0.61737918 0.85210278 -280.3907 1.3446354
15000 0.99742966 -1.6127263 -0.6165434 0.81573578 -308.44839 1.4070968
16000 0.9955551 -1.6105533 -0.61624268 0.88385735 -336.00553 1.3867041
17000 0.98598927 -1.6016934 -0.61693666 1.0601453 -363.09101 1.3716356
18000 0.9827155 -1.5988654 -0.61737831 0.97685532 -391.14488 1.2259196
19000 0.96881647 -1.5839283 -0.6163228 0.9709967 -418.82566 1.2683115
20000 1.0265924 -1.6430234 -0.61771432 0.66156099 -448.12442 1.0964927
21000 1.0001781 -1.6169267 -0.61799878 0.94637366 -477.11852 1.3532793
22000 1.0014617 -1.6170345 -0.61682461 0.89064741 -503.16769 1.2348173
23000 0.98723824 -1.6033256 -0.61732136 0.95636024 -533.04118 1.309259
24000 0.97802015 -1.5945708 -0.61777318 1.1331272 -560.01862 1.3396892
25000 0.98672719 -1.6025172 -0.61702339 1.0225572 -585.97779 1.5256433
Loop time of 2.83606 on 1 procs for 20000 steps with 800 atoms
Performance: 3046484.279 tau/day, 7052.047 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.9431 | 1.9431 | 1.9431 | 0.0 | 68.52
Neigh | 0.48329 | 0.48329 | 0.48329 | 0.0 | 17.04
Comm | 0.061027 | 0.061027 | 0.061027 | 0.0 | 2.15
Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01
Modify | 0.25409 | 0.25409 | 0.25409 | 0.0 | 8.96
Other | | 0.09429 | | | 3.32
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 258 ave 258 max 258 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 = 2363
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 2 all image 100 image.*.jpg vx type zoom 1.6 adiam 1.2
#dump_modify 2 pad 5 amap -0.7 0.7 ca 0.0 2 min blue max red
run 50000
Memory usage per processor = 2.73047 Mbytes
Step Temp f_4 v_dVx v_visc f_vave
25000 0.98672719 0 1.5256433 -0 0
26000 0.98401533 -25.559065 1.3332094 0.95855405 0.47927702
27000 0.99050741 -53.17367 1.3419843 0.99057919 0.64971108
28000 0.98153807 -83.114662 1.1794868 1.1744467 0.78089498
29000 1.0204966 -110.22215 1.3360187 1.0312556 0.83096712
30000 0.99625662 -133.82368 1.5944344 0.83931757 0.83235886
31000 1.0151551 -158.7453 1.5031209 0.88008718 0.83917719
32000 0.98303358 -184.40723 1.4652847 0.89893417 0.84664681
33000 0.99939957 -210.86096 1.3135851 1.0032703 0.86404943
34000 0.96853185 -235.91032 1.3291636 0.98604334 0.87624882
35000 1.0054026 -267.07311 1.4280769 0.93507957 0.88159707
36000 0.97047213 -290.05846 1.4030844 0.93967798 0.88643714
37000 0.99339602 -317.88469 1.3395274 0.98879613 0.89431091
38000 1.0095839 -339.72956 1.5081424 0.86639838 0.89231716
39000 1.033396 -365.46114 1.4202859 0.91898285 0.89409487
40000 1.0069829 -391.35939 1.4315171 0.91129289 0.89516975
41000 1.0145044 -417.94062 1.5126265 0.86344149 0.89330338
42000 0.99701243 -442.43582 1.3830081 0.94090688 0.89594802
43000 1.011832 -466.04588 1.514607 0.8547246 0.89377837
44000 1.016323 -494.28239 1.4459083 0.89960277 0.89406959
45000 1.0048565 -518.02843 1.4397428 0.89951556 0.89432892
46000 0.99726082 -546.29139 1.2399161 1.0490176 0.90136022
47000 0.9817128 -579.0368 1.2816209 1.026819 0.90681495
48000 0.99883406 -606.89944 1.3508577 0.97667325 0.90972571
49000 1.0327324 -639.80418 1.227321 1.0860446 0.91677847
50000 0.99442217 -668.69881 1.1824503 1.1310391 0.92501927
51000 0.99412485 -695.56436 1.3288051 1.0066366 0.92804213
52000 1.0368955 -724.06214 1.2921091 1.0377265 0.93195943
53000 1.02122 -749.03672 1.5201682 0.87988 0.93016359
54000 1.0304794 -772.90678 1.3994802 0.9522092 0.93089844
55000 1.0150735 -800.69744 1.2226831 1.0914486 0.93607748
56000 1.0066993 -830.92913 1.4581021 0.91914572 0.93554836
57000 0.99054006 -858.94251 1.3736656 0.97701919 0.93680505
58000 1.0300499 -881.47715 1.5995216 0.83498179 0.93381025
59000 0.99187983 -909.58612 1.4692824 0.91039454 0.93314123
60000 1.0116153 -936.80603 1.372993 0.9747277 0.93429641
61000 0.98778111 -966.36841 1.3911445 0.9648015 0.93512087
62000 0.97796351 -996.15306 1.2818309 1.0501797 0.93814874
63000 1.0241007 -1026.5146 1.3364909 1.0106145 0.94000683
64000 1.0447876 -1051.1752 1.4339955 0.93979412 0.94000152
65000 1.013822 -1078.5189 1.5730359 0.85703609 0.93797797
66000 1.0003625 -1104.7839 1.4374578 0.93727789 0.9379613
67000 1.0411074 -1132.5569 1.4426372 0.93459539 0.93788302
68000 1.0005746 -1162.5849 1.2729721 1.061958 0.94070291
69000 1.0032978 -1189.5061 1.4109135 0.95803997 0.94108818
70000 1.003145 -1215.7498 1.4255228 0.94760543 0.94122986
71000 1.0216551 -1244.4852 1.1329731 1.1939394 0.94660666
72000 0.96169183 -1272.9346 1.1024076 1.2283893 0.95247713
73000 0.96956712 -1298.3657 1.3689638 0.98794738 0.95320101
74000 1.0081417 -1327.5255 1.3483851 1.0046224 0.95422944
75000 1.0315254 -1357.3275 1.4937254 0.9086861 0.95333643
Loop time of 7.08146 on 1 procs for 50000 steps with 800 atoms
Performance: 3050218.869 tau/day, 7060.692 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.8558 | 4.8558 | 4.8558 | 0.0 | 68.57
Neigh | 1.2027 | 1.2027 | 1.2027 | 0.0 | 16.98
Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 2.13
Output | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.01
Modify | 0.63608 | 0.63608 | 0.63608 | 0.0 | 8.98
Other | | 0.235 | | | 3.32
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 273 ave 273 max 273 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5612 ave 5612 max 5612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5612
Ave neighs/atom = 7.015
Neighbor list builds = 5873
Dangerous builds = 0
Total wall time: 0:00:10

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LAMMPS (13 Oct 2016)
# 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 # velocity of top edge
# 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 $x 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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 27 27 1
Memory usage per processor = 2.47956 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 -0.651099 0.9201564
Loop time of 0.896852 on 1 procs for 5000 steps with 800 atoms
Performance: 2408424.088 tau/day, 5575.056 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.47349 | 0.47349 | 0.47349 | 0.0 | 52.79
Neigh | 0.15355 | 0.15355 | 0.15355 | 0.0 | 17.12
Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 1.93
Output | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00
Modify | 0.2278 | 0.2278 | 0.2278 | 0.0 | 25.40
Other | | 0.0247 | | | 2.75
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
# shear rate defined relative to perpendicular dimension
variable xyrate equal ${srate}/ly
variable xyrate equal 2.7/ly
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
compute layers all chunk/atom bin/1d y center 0.05 units reduced
fix 4 all ave/chunk 20 250 5000 layers vx 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 = 2.74501 Mbytes
Step Temp c_usual E_pair TotEng Press Pxy
5000 2.2074694 1 -1.6087309 0.59597914 1.6684033 -0.13173628
6000 0.93152386 1.0817401 -1.6660819 -0.73572242 0.68318536 -0.028129339
7000 1.0014344 1.1738041 -1.7011099 -0.70092725 0.6084685 -0.14709751
8000 1.025345 1.29299 -1.7011316 -0.67706829 0.58584918 -0.13492866
9000 0.98439625 1.3014301 -1.6432929 -0.66012715 0.78568164 0.03166088
10000 0.94167448 1.304837 -1.6809777 -0.74048031 0.6767415 0.004807405
11000 0.98264458 1.3309352 -1.6681636 -0.68674728 0.74844384 -0.043997826
12000 0.99403655 1.3580131 -1.6369662 -0.6441722 0.86251493 -0.05441449
13000 1.0396869 1.4466214 -1.6285376 -0.59015033 0.85584533 -0.077842666
14000 1.0356564 1.4337041 -1.6284938 -0.59413198 0.86325196 0.021727401
15000 0.97016374 1.4146903 -1.6551162 -0.68616512 0.78678055 -0.067107584
16000 0.94805836 1.4367742 -1.6338511 -0.68697777 0.8447822 -0.11723973
17000 0.9784648 1.4621496 -1.6203417 -0.64309998 0.93704401 -0.070556149
18000 1.0180917 1.5223337 -1.6393062 -0.62248714 0.81117394 -0.21773149
19000 1.0186815 1.5716289 -1.6471996 -0.62979147 0.71667451 -0.091605896
20000 0.9743659 1.5914706 -1.6150957 -0.64194775 0.94267754 -0.034378699
21000 1.0482265 1.5882157 -1.6319486 -0.58503242 0.86464563 -0.30608617
22000 1.0372488 1.6614229 -1.618808 -0.58285576 0.9619593 0.030218471
23000 1.02322 1.605947 -1.6128071 -0.5908661 0.89153388 -0.054926254
24000 0.99202826 1.6263761 -1.6309182 -0.64013 0.82035209 -0.15760707
25000 0.96842077 1.6079837 -1.6514188 -0.6842086 0.74289154 -0.15054022
26000 1.0131182 1.6599526 -1.6282941 -0.61644236 0.79717592 -0.17392393
27000 0.99274208 1.6992131 -1.6141775 -0.6226763 0.87559226 -0.025698533
28000 1.0124353 1.682322 -1.6350699 -0.62390012 0.81863458 -0.10578616
29000 1.0159913 1.7444965 -1.670694 -0.65597278 0.77422638 -0.074417391
30000 0.95757504 1.6770477 -1.6100645 -0.65368638 0.84900509 -0.13811335
31000 0.9882106 1.7024812 -1.6135646 -0.62658928 0.8819342 -0.0083109839
32000 0.94243022 1.665312 -1.6173333 -0.67608112 1.0312796 -0.087350514
33000 0.97629132 1.804652 -1.6148954 -0.63982441 0.73933894 -0.010842321
34000 0.96053868 1.768861 -1.6201954 -0.66085743 0.80440002 -0.0098573375
35000 0.96192532 1.7951878 -1.5904258 -0.62970292 0.98930679 0.061382767
36000 1.034984 1.835204 -1.5872923 -0.55360202 1.1673704 -0.086610164
37000 1.0109946 1.8695414 -1.5899371 -0.58020627 1.0247304 -0.081320896
38000 1.0189063 1.9299754 -1.591087 -0.57345437 1.0238951 -0.12903934
39000 0.96964269 1.8518181 -1.5939152 -0.62548456 1.064667 -0.12625393
40000 0.93813023 1.8601846 -1.5808497 -0.64389211 1.0739269 -0.21342957
41000 1.01992 1.9192923 -1.6087202 -0.59007511 0.96050424 -0.3264004
42000 1.0243282 1.9429183 -1.5918401 -0.56879229 1.1845661 -0.062971629
43000 1.0696065 2.0074757 -1.5973264 -0.52905692 0.90524954 -0.12923233
44000 1.0338542 1.9624549 -1.6079246 -0.57536268 1.0536815 0.070524993
45000 0.95583069 1.945773 -1.6279372 -0.67330128 0.74985796 -0.17325375
46000 0.99732695 1.966957 -1.631205 -0.6351247 0.77350616 -0.1852725
47000 1.0135329 2.0107676 -1.6049852 -0.59271924 0.87782961 -0.20632054
48000 0.98735917 1.9771245 -1.6053591 -0.61923413 0.92710662 -0.0002501296
49000 0.99618418 1.9493979 -1.6066882 -0.61174922 0.89595133 -0.20337142
50000 1.0651949 2.0467535 -1.6074294 -0.54356601 0.99645561 -0.099150393
51000 1.0559004 2.0710034 -1.5978367 -0.54325617 0.99030671 -0.1841017
52000 1.0083619 2.0399634 -1.5973313 -0.5902299 1.1130916 -0.0079150985
53000 1.0118925 2.0439094 -1.5896233 -0.57899564 1.1640067 -0.053482574
54000 1.0162238 2.0117062 -1.6173202 -0.60236666 0.92299331 -0.13080758
55000 1.0101742 2.0023882 -1.5870609 -0.57814937 1.0166974 -0.2462163
Loop time of 12.3385 on 1 procs for 50000 steps with 800 atoms
Performance: 1750615.444 tau/day, 4052.351 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.0133 | 5.0133 | 5.0133 | 0.0 | 40.63
Neigh | 3.262 | 3.262 | 3.262 | 0.0 | 26.44
Comm | 0.29422 | 0.29422 | 0.29422 | 0.0 | 2.38
Output | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.01
Modify | 3.4226 | 3.4226 | 3.4226 | 0.0 | 27.74
Other | | 0.3447 | | | 2.79
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 282 ave 282 max 282 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5602 ave 5602 max 5602 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5602
Ave neighs/atom = 7.0025
Neighbor list builds = 11232
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:690)
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 2 all image 50 image.*.jpg vx type zoom 1.2 adiam 1.2
#dump_modify 2 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
run 50000
Memory usage per processor = 2.75392 Mbytes
Step Temp Press Pxy v_visc f_vave
55000 1.0101742 1.0168023 -0.24961054 3.3757364 0
56000 0.95430669 0.99109494 -0.11503816 1.5557777 0.73512854
57000 0.96493583 0.77019161 0.032071381 -0.4337338 0.69832329
58000 1.043882 1.190321 -0.1948503 2.6351582 0.7662455
59000 0.99522262 0.71653967 -0.056810457 0.7683054 0.87054399
60000 1.0147329 1.0803743 -0.13097761 1.7713431 0.8832817
61000 0.93812211 1.0627199 -0.044643317 0.60375683 0.96513251
62000 1.0107288 0.93643991 -0.07289428 0.98582325 0.99515995
63000 1.0516762 1.206755 -0.12107833 1.637465 1.0476529
64000 0.96288473 0.99015782 -0.040632073 0.54950872 1.0857708
65000 0.96981457 1.1393466 0.081769326 -1.1058495 1.0598383
66000 1.0549734 0.9862292 -0.038519333 0.52093599 1.0631279
67000 1.0597179 1.0849355 0.026292892 -0.35558543 1.0560538
68000 1.0260974 0.95293785 0.049285149 -0.66653304 1.0367987
69000 1.0075299 1.0303201 0.041539329 -0.56177846 1.0467854
70000 1.0622593 1.2021547 -0.20731618 2.8037469 1.0667574
71000 0.99847432 1.0509829 -0.15346894 2.075516 1.0655178
72000 0.97453232 0.97670205 -0.22406814 3.0303006 1.0503175
73000 0.9641619 0.89104495 -0.12889334 1.7431553 1.0532335
74000 0.99089222 1.0444418 0.18074575 -2.444408 1.0546561
75000 0.99756998 0.91703128 -0.21829649 2.9522447 1.065423
76000 0.93605182 0.98651769 -0.20794378 2.8122346 1.0798472
77000 0.94258356 0.95471193 -0.14211735 1.9219969 1.0819944
78000 0.9798062 1.2187257 -0.063527885 0.85915199 1.1001509
79000 0.96451401 0.84225692 -0.025071518 0.33906755 1.0969807
80000 0.95011391 1.0570755 -0.11124947 1.5045394 1.1031908
81000 0.99774906 0.96668849 -0.0053084468 0.071791507 1.1312113
82000 0.98889022 0.8762984 0.071585243 -0.96811981 1.1334001
83000 0.93610495 1.0660717 -0.047681336 0.64484304 1.1299719
84000 1.0072593 1.0286446 -0.21827159 2.951908 1.1400137
85000 1.0128434 1.0894592 -0.094017511 1.2714941 1.1421825
86000 1.0193552 0.99088304 -0.057046347 0.77149558 1.1372979
87000 0.92702641 0.88034638 -0.012355342 0.16709381 1.1311508
88000 0.98946493 0.81515436 0.016806513 -0.22729152 1.1379472
89000 0.99799875 1.0151454 -0.084127501 1.1377415 1.1352016
90000 0.99133716 0.86655201 -0.056333485 0.76185483 1.1447978
91000 0.94330916 0.93345911 -0.12219086 1.6525109 1.1417404
92000 0.94909987 1.0726222 -0.26976121 3.6482544 1.1573797
93000 0.99526745 1.0680147 -0.1142234 1.5447588 1.1646702
94000 1.0018217 1.1512259 -0.19659509 2.6587547 1.1604884
95000 0.9686519 1.0577224 -0.055162686 0.74602092 1.1618973
96000 0.97493046 0.96044751 0.050456814 -0.68237864 1.1574483
97000 0.97351913 1.0981546 -0.16357534 2.2121952 1.1677946
98000 1.0157509 0.97339707 -0.13441353 1.8178105 1.1778369
99000 1.0414889 1.0103719 -0.10696881 1.4466477 1.1823616
100000 1.0249428 1.0036886 -0.27447626 3.7120207 1.1792453
101000 0.96960692 0.94692891 -0.053860891 0.72841544 1.1752286
102000 1.0371247 1.0840917 -0.040114754 0.54251249 1.1644228
103000 0.96769028 1.0471324 -0.07971043 1.0780049 1.1657168
104000 0.96896685 1.0326732 -0.23873693 3.2286815 1.162545
105000 1.0122807 0.97927614 -0.068569604 0.92733627 1.1684457
Loop time of 12.8562 on 1 procs for 50000 steps with 800 atoms
Performance: 1680117.354 tau/day, 3889.161 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.0725 | 5.0725 | 5.0725 | 0.0 | 39.46
Neigh | 3.5621 | 3.5621 | 3.5621 | 0.0 | 27.71
Comm | 0.31528 | 0.31528 | 0.31528 | 0.0 | 2.45
Output | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01
Modify | 3.5411 | 3.5411 | 3.5411 | 0.0 | 27.54
Other | | 0.3643 | | | 2.83
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 283 ave 283 max 283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5585 ave 5585 max 5585 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5585
Ave neighs/atom = 6.98125
Neighbor list builds = 12225
Dangerous builds = 0
Total wall time: 0:00:26

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LAMMPS (13 Oct 2016)
# 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
compute layers all chunk/atom bin/1d y center 0.05 units reduced
fix 4 all ave/chunk 20 500 10000 layers vx 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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 27 34 1
Memory usage per processor = 2.7306 Mbytes
Step Temp c_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 1.4039195 1.7346977 -1.5342235 -0.13168039 1.0083734 0.018811845
3000 1.3945539 1.6038724 -1.5472166 -0.15402987 0.89714673 -0.21459294
4000 1.4507445 1.5640577 -1.5682837 -0.11896142 0.80780492 -0.11602642
5000 1.5081166 1.5260484 -1.4466585 0.059979546 1.5213379 0.15651364
6000 1.471403 1.3275791 -1.5730732 -0.10311276 0.76780953 -0.028043991
7000 1.5811576 1.3851463 -1.5518076 0.027799848 1.0149281 0.004725238
8000 1.5298095 1.3333038 -1.536974 -0.0086643578 1.2325979 -0.11754624
9000 1.5269137 1.253444 -1.5995915 -0.074174772 0.72678912 0.068344793
10000 1.6201621 1.2415469 -1.4659459 0.15262788 1.4780324 0.12762214
11000 1.6422795 1.2595346 -1.5659612 0.074708257 1.0471534 -0.039697954
12000 1.7111306 1.1978075 -1.5685671 0.14088596 0.97371007 0.099889098
13000 1.6871075 1.1495076 -1.4967158 0.18873768 1.3445558 -0.058891196
14000 1.7237433 1.1976445 -1.5857394 0.13631394 0.96603231 0.082195882
15000 1.7080799 1.1550766 -1.4962561 0.21014912 1.3733324 0.062008565
16000 1.7030363 1.1186642 -1.5735945 0.12777215 1.0071474 -0.12038271
17000 1.7442786 1.1134856 -1.5544631 0.18810536 0.98640596 -0.10793154
18000 1.7433517 1.0565945 -1.4702226 0.27141996 1.5983127 -0.1847178
19000 1.7909641 1.071494 -1.5628363 0.22637195 1.0487763 -0.16215298
20000 1.8291721 1.1152277 -1.4955372 0.33184161 1.4404718 0.13157652
Loop time of 4.60977 on 1 procs for 20000 steps with 1020 atoms
Performance: 1874278.390 tau/day, 4338.607 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2771 | 2.2771 | 2.2771 | 0.0 | 49.40
Neigh | 0.77127 | 0.77127 | 0.77127 | 0.0 | 16.73
Comm | 0.08461 | 0.08461 | 0.08461 | 0.0 | 1.84
Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.01
Modify | 1.3487 | 1.3487 | 1.3487 | 0.0 | 29.26
Other | | 0.1277 | | | 2.77
Nlocal: 1020 ave 1020 max 1020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 319 ave 319 max 319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6977 ave 6977 max 6977 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6977
Ave neighs/atom = 6.8402
Neighbor list builds = 3091
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:474)
# 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 2 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2
#dump_modify 2 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
run 50000
Memory usage per processor = 2.73133 Mbytes
Step Temp Pxy v_visc f_vave
20000 1.1152277 0.14873839 -2.5647136 -2.5647136
21000 1.0675243 -0.064336523 1.1093622 -0.72767568
22000 1.1044647 -0.092189802 1.5896396 0.044762746
23000 1.0278193 -0.16030404 2.7641414 0.72460741
24000 1.032998 -0.025162118 0.43387337 0.6664606
25000 1.012257 0.15289388 -2.6363671 0.11598931
26000 1.0678095 -0.15317374 2.6411929 0.47673268
27000 0.99951185 -0.013635884 0.23512515 0.44653174
28000 1.0663423 -0.061009474 1.0519935 0.51380527
29000 1.0753719 -0.037018843 0.63832026 0.52625677
30000 1.0749259 -0.0092916614 0.16021721 0.49298044
31000 1.0171594 -0.14103555 2.4318926 0.65455646
32000 1.0811717 -0.22037237 3.7999068 0.89650648
33000 1.0123567 -0.076368085 1.3168239 0.92652915
34000 1.0923478 -0.017551868 0.30264892 0.88493714
35000 1.0252013 0.0042522796 -0.073322558 0.82504591
36000 1.0205412 -0.17942577 3.0938596 0.95850554
37000 1.016861 -0.15185242 2.6184092 1.0507224
38000 1.0156825 -0.058057333 1.0010894 1.0481101
39000 1.0299458 -0.028138186 0.48519005 1.0199641
40000 1.0109947 0.069370747 -1.1961679 0.91443404
41000 0.99255941 -0.20057649 3.4585639 1.0300763
42000 0.93280953 -0.20797609 3.5861562 1.1412102
43000 0.98040039 0.070643632 -1.2181165 1.0429049
44000 1.001795 -0.06620924 1.1416537 1.0468549
45000 0.96231963 0.028026245 -0.48325983 0.98800432
46000 1.0193639 -0.15553891 2.6819757 1.050744
47000 1.0241202 0.0053565438 -0.092363514 1.0099187
48000 0.9736932 0.12643935 -2.1802085 0.89991435
49000 0.96326617 -0.14719163 2.5380426 0.95451862
50000 0.99008772 0.03563038 -0.61437884 0.90390903
51000 1.0689018 -0.11122259 1.9178243 0.93559388
52000 1.0123467 0.021882959 -0.37733044 0.89580829
53000 1.0075671 0.20840798 -3.5936033 0.76376678
54000 0.97454265 -0.027528034 0.47466913 0.75550684
55000 1.0072632 -0.02991098 0.51575854 0.74884717
56000 0.94706748 -0.29624115 5.108121 0.86666538
57000 1.0411989 -0.043160809 0.74422691 0.86344332
58000 1.0040809 0.10858868 -1.8724074 0.7932933
59000 1.0101096 -0.17512944 3.0197775 0.8489554
60000 0.97394086 0.025630293 -0.44194616 0.81747
61000 0.97631407 -0.21776922 3.7550203 0.88741167
62000 0.9650689 -0.036733674 0.63340305 0.88150449
63000 1.0401136 0.11852825 -2.0437965 0.81502038
64000 0.99261276 -0.20362786 3.5111792 0.87493502
65000 1.0397086 -0.056685607 0.97743658 0.87716332
66000 1.0115793 -0.20411863 3.5196415 0.93338626
67000 1.1243059 -0.086897372 1.4983816 0.94515699
68000 1.0005962 0.081847197 -1.4113008 0.89706602
69000 1.0412065 -0.21375629 3.6858249 0.95284119
70000 0.97952466 -0.060208765 1.0381868 0.95451464
Loop time of 11.6259 on 1 procs for 50000 steps with 1020 atoms
Performance: 1857923.682 tau/day, 4300.749 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.6901 | 5.6901 | 5.6901 | 0.0 | 48.94
Neigh | 2.0175 | 2.0175 | 2.0175 | 0.0 | 17.35
Comm | 0.21634 | 0.21634 | 0.21634 | 0.0 | 1.86
Output | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.01
Modify | 3.3775 | 3.3775 | 3.3775 | 0.0 | 29.05
Other | | 0.3236 | | | 2.78
Nlocal: 1020 ave 1020 max 1020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 332 ave 332 max 332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6969 ave 6969 max 6969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6969
Ave neighs/atom = 6.83235
Neighbor list builds = 8088
Dangerous builds = 0
Total wall time: 0:00:16

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examples/VISCOSITY/log.1Feb14.gk.2d.g++.1
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LAMMPS (1 Feb 2014)
# sample LAMMPS input script for viscosity of 2d LJ liquid
# Green-Kubo method via fix ave/correlate
# 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 p equal 400 # correlation length
variable s equal 5 # sample interval
variable d equal $p*$s # dump interval
variable d equal 400*$s
variable d equal 400*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
# equilibration run
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
thermo $d
thermo 2000
run 10000
Memory usage per processor = 2.06394 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -1.56492 0 -0.56617 -1.535262
2000 1.0164992 -1.6006146 0 -0.58538603 0.88642098
4000 1.0955206 -1.6156387 0 -0.52148756 0.94410568
6000 1.0384043 -1.6029205 0 -0.5658142 0.82862869
8000 1.0288194 -1.5760462 0 -0.54851284 1.1299693
10000 0.97521893 -1.5752855 0 -0.60128557 1.0982639
Loop time of 1.72441 on 1 procs for 10000 steps with 800 atoms
Pair time (%) = 0.929897 (53.9255)
Neigh time (%) = 0.203868 (11.8225)
Comm time (%) = 0.0357857 (2.07524)
Outpt time (%) = 5.60284e-05 (0.00324913)
Other time (%) = 0.554805 (32.1736)
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: 5617 ave 5617 max 5617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5617
Ave neighs/atom = 7.02125
Neighbor list builds = 1101
Dangerous builds = 0
velocity all scale $t
velocity all scale 1
unfix 2
# Green-Kubo viscosity calculation
reset_timestep 0
variable pxy equal pxy
fix SS all ave/correlate $s $p $d v_pxy type auto file profile.gk.2d ave running
fix SS all ave/correlate 5 $p $d v_pxy type auto file profile.gk.2d ave running
fix SS all ave/correlate 5 400 $d v_pxy type auto file profile.gk.2d ave running
fix SS all ave/correlate 5 400 2000 v_pxy type auto file profile.gk.2d ave running
variable scale equal 1.0/$t*vol*$s*dt
variable scale equal 1.0/1*vol*$s*dt
variable scale equal 1.0/1*vol*5*dt
variable v11 equal trap(f_SS[3])*${scale}
variable v11 equal trap(f_SS[3])*33.3333333333333
thermo_style custom step temp press pxy v_v11
run 500000
Memory usage per processor = 2.06394 Mbytes
Step Temp Press Pxy v11
0 1 1.1131139 -0.062970733 0.066088554
2000 1.0080895 1.0200888 -0.11243616 -1.2606591
4000 0.99653513 1.0745982 -0.0075361431 -1.2260153
6000 1.015614 1.0288859 -0.045052789 2.2423387
8000 1.0480587 1.0090528 -0.16941968 1.4483022
10000 1.0340413 0.8935734 -0.016265599 1.367264
12000 1.0208142 0.98827028 -0.098494798 0.96391762
14000 1.0063108 1.1900869 0.041555635 0.71920668
16000 1.0104133 1.0341648 -0.08539107 0.87216885
18000 1.0324239 0.78956816 -0.022393354 0.99812938
20000 0.98065939 1.1290253 0.088823616 0.86856675
22000 1.0456522 0.79585972 -0.10649734 1.3811196
24000 1.0120651 1.0552123 0.21725489 1.648588
26000 1.0441983 0.959829 0.0053239549 1.6192642
28000 0.9936521 1.1033308 -0.0013213764 1.4830182
30000 1.0106141 1.0845812 0.048019524 1.3015283
32000 1.0138237 0.96535384 -0.18328359 1.1659494
34000 0.99897229 1.2265577 -0.057168503 1.3064819
36000 0.98508691 1.1289173 -0.18839382 1.5336228
38000 1.0419001 0.79249301 -0.20846158 1.4200528
40000 1.0152017 0.98214979 -0.0067504119 1.3792256
42000 1.0113905 1.0421477 -0.047659129 1.3414456
44000 1.0201365 1.112008 0.01373301 1.3159903
46000 1.018482 0.93142144 -0.10476936 1.3358778
48000 1.0362661 0.77862744 -0.073200405 1.2925615
50000 1.0200063 0.96817572 -0.082635361 1.2477558
52000 1.018602 1.0281262 0.059387055 1.253828
54000 1.0465938 0.78372671 -0.04203004 1.2411918
56000 1.0376258 1.031501 -0.043675881 1.3662686
58000 0.97830162 1.239229 0.033252127 1.2677821
60000 0.99938589 1.2023844 0.05306354 1.191899
62000 1.010291 0.93962979 0.047429505 1.0726624
64000 1.0233048 0.93855809 0.17161686 1.0641676
66000 1.0124208 1.0309115 -0.0040419968 1.0550472
68000 0.98507874 1.0281731 -0.090367158 1.070317
70000 1.0012103 1.0065752 0.11646809 1.2306811
72000 1.0257593 0.94487824 0.047164906 1.2402116
74000 0.99773444 1.0006634 -0.16947105 1.3458531
76000 0.99053502 1.1802621 -0.011315672 1.4050256
78000 1.0266873 0.92896952 0.053862201 1.4183056
80000 1.0181396 1.0028774 -0.1669873 1.3918642
82000 1.0183891 1.0045513 0.12750581 1.3598925
84000 1.0054008 1.1361355 0.11127961 1.3235664
86000 1.0153982 1.0270658 0.032996007 1.244148
88000 1.0089441 0.94065248 -0.14958385 1.2504534
90000 1.0090826 0.96386446 0.04002849 1.19906
92000 0.98701529 1.0170739 0.048669738 1.230085
94000 1.0271895 0.90965645 0.16524668 1.2111807
96000 1.0588564 0.64666046 -0.012052311 1.1865422
98000 1.01362 1.02233 0.015426298 1.198456
100000 0.99253832 1.1498855 -0.11430916 1.1821222
102000 1.0260594 0.8604477 -0.038050842 1.1482599
104000 1.0248424 1.0639555 -0.08295859 1.1390154
106000 1.0069076 1.2491555 0.010334731 1.1352025
108000 1.0350323 0.9938777 0.028015622 1.1395354
110000 1.0090965 1.0811591 -0.069761835 1.1641264
112000 0.98126774 1.2677506 0.03105149 1.1417489
114000 1.0053548 1.05943 -0.053492802 1.1435347
116000 1.0116531 1.1377687 0.08984011 1.1290702
118000 1.0441155 0.94024004 0.069880409 1.1352496
120000 0.99682009 1.1603848 -0.09404725 1.2100588
122000 1.0155742 1.0078645 -0.027651839 1.173532
124000 0.99222072 1.1821546 -0.0308041 1.2037919
126000 1.0405098 1.155637 0.030664374 1.1715576
128000 1.0187941 0.98070733 0.0059064696 1.2064639
130000 1.0399447 0.99686501 0.14875158 1.26474
132000 1.0409005 1.0086593 0.021338889 1.2817848
134000 1.0476219 0.8026445 0.036028195 1.269031
136000 1.0361278 0.82017002 0.12410098 1.2516208
138000 1.0118377 1.017853 -0.051473869 1.2497683
140000 1.0150827 1.0187598 -0.021626098 1.2422255
142000 1.0299632 0.85581133 0.0020789713 1.3028929
144000 1.0299864 0.75409682 0.067708051 1.2807235
146000 1.0300343 0.95486967 -0.12805174 1.2639701
148000 0.99833371 1.0636801 -0.012957113 1.2450247
150000 1.0218031 1.0345594 -0.0076210772 1.238176
152000 1.0166582 1.000406 0.048913573 1.2350809
154000 1.0200436 0.9620376 0.016990704 1.2277908
156000 1.0174714 0.97523697 -0.089095058 1.2333756
158000 1.0057212 0.98373273 0.10571489 1.2207665
160000 1.0116139 1.0531268 0.040970831 1.1908489
162000 1.0141586 0.97503702 -0.12255418 1.1835675
164000 0.96779259 1.1194358 0.17756759 1.1540165
166000 1.0009628 1.1253418 0.050763812 1.141318
168000 0.99014049 1.1155831 -0.14569673 1.1317473
170000 1.0298577 0.98702864 -0.00084160851 1.1904372
172000 1.0202995 0.96163813 0.0045819305 1.1873872
174000 1.0359389 0.89018321 0.011677378 1.1807412
176000 1.0256185 1.0300041 0.02536302 1.1857003
178000 1.0271101 1.0152692 -0.13910986 1.2068771
180000 1.0194759 0.87873048 -0.12169124 1.1850476
182000 1.0319658 1.0033092 -0.095869229 1.1660609
184000 1.0078723 1.2412606 -0.049703306 1.1654829
186000 1.0442603 0.79824994 -0.093218879 1.1463494
188000 1.0004515 0.90810497 -0.048680818 1.1105332
190000 1.000942 0.94373473 0.10613178 1.1009497
192000 1.048449 0.97658358 -0.17712897 1.1263395
194000 1.0290391 0.98531851 -0.012106089 1.0921536
196000 1.0315571 1.1564407 0.057141413 1.0858253
198000 1.0142691 1.0606813 0.029671093 1.0716634
200000 1.0456713 0.84981128 0.11494717 1.0676611
202000 1.0260155 1.0217822 -0.040530429 1.0674862
204000 0.99472169 1.1602851 0.0051321303 1.0579412
206000 1.0014916 1.0461488 0.0060656173 1.0549157
208000 1.0022353 1.0846052 -0.11185825 1.0596996
210000 1.015275 1.0276323 -0.030737448 1.0550317
212000 1.0039546 1.1104646 0.10845813 1.0540841
214000 1.007432 1.024032 -0.11046904 1.0455342
216000 0.99740694 1.140278 -0.065900867 1.048484
218000 1.0237293 0.94527063 -0.20653618 1.0406664
220000 1.0069562 1.1273839 -0.0067054642 1.0387632
222000 1.0342064 1.0131146 0.035157231 1.0296557
224000 1.003096 1.0550729 0.03305911 1.0335
226000 1.0144191 1.0049718 0.042900611 1.0650019
228000 1.0268793 0.90872396 -0.17661877 1.0602896
230000 1.0237908 0.98063448 -0.029475684 1.0685714
232000 1.0069934 1.1044794 0.13426396 1.0662281
234000 0.98863378 0.95248555 -0.024211245 1.0765215
236000 1.0134171 1.0478432 -0.17292923 1.0525098
238000 1.0120921 0.99042234 0.025333354 1.0420108
240000 1.0042316 1.1071855 -0.02061948 1.0468243
242000 1.0086548 1.0773029 -0.10892118 1.0462304
244000 1.0016487 1.0120587 -0.11220572 1.0530018
246000 1.0206702 0.96270397 0.076386758 1.0399964
248000 1.0106322 0.97979007 -0.056885564 1.0285937
250000 1.0521704 0.90240063 -0.098004463 1.0680676
252000 1.0031792 1.1298376 -0.12700293 1.0572962
254000 1.0023361 1.0397687 -0.042138767 1.055246
256000 1.0207399 0.99843942 -0.067694614 1.0678481
258000 0.98874431 1.228494 0.040793426 1.0558317
260000 1.0183455 1.0188006 -0.17725132 1.0629806
262000 1.0018425 0.94317435 0.10076842 1.0548939
264000 1.0166318 0.8436724 -0.056681878 1.0488651
266000 1.0091103 1.0775158 0.028771667 1.0371622
268000 1.0013292 0.95251758 -0.050343862 1.0496861
270000 0.99674492 1.1472622 -0.11346408 1.1092918
272000 1.0049198 1.0673533 -0.064343803 1.0881727
274000 1.0303169 0.97093144 -0.010278759 1.0846913
276000 1.0273615 0.84473644 -0.017151036 1.0688783
278000 1.0127363 1.2089228 -0.039397817 1.0875618
280000 0.98505511 1.1212088 -0.04261016 1.0843387
282000 1.0210332 0.93982023 -0.11219324 1.0790461
284000 1.0157606 1.0203143 0.0002164565 1.0721431
286000 1.0062366 1.0025507 -0.16786234 1.0720064
288000 0.98467873 1.2326624 -0.081203997 1.0660396
290000 1.0099975 0.88882236 -0.031064103 1.0590327
292000 1.0122416 1.0611548 -0.022475529 1.0519549
294000 1.0104116 1.0266518 -0.10512697 1.0414083
296000 1.0034132 1.0427754 -0.014337433 1.0415291
298000 1.0171588 0.92899734 0.10623709 1.0432266
300000 1.0280222 1.0524269 0.079178549 1.0534846
302000 1.035771 0.87031074 0.029223556 1.0548035
304000 0.99817826 0.96586889 -0.092577945 1.051271
306000 0.99961879 1.1082249 -0.079054344 1.0495721
308000 1.0136108 1.0992365 -0.11696242 1.0384906
310000 0.99316114 1.0758087 0.067733542 1.0276102
312000 1.0106481 0.99751609 0.096323719 1.0260196
314000 1.0069421 1.0474061 -0.0071188531 1.0257001
316000 1.0401836 0.81939716 -0.088499972 1.0302389
318000 1.0095707 1.1018438 -0.0069997734 1.0318989
320000 1.0316135 1.003588 0.010687649 1.0262453
322000 1.009186 0.93116391 0.02270494 1.0207195
324000 1.0186856 1.0207355 -0.049273034 1.0315045
326000 1.0496148 0.9479271 -0.019377803 1.0186608
328000 1.0280164 0.83246382 -0.067199824 1.0121899
330000 1.0292958 0.96946051 -0.0067323294 1.0106087
332000 1.0118055 0.94580297 -0.1158678 0.99982007
334000 1.0090884 1.1414243 -0.082638749 0.98931612
336000 0.96668553 1.2041384 0.0042176058 0.98213644
338000 1.0292409 0.91712359 -0.10674714 1.0014886
340000 1.0056353 1.0054878 -0.067790602 0.97639404
342000 1.0105034 1.1000009 -0.065106486 0.98781851
344000 1.0296097 0.97446628 -0.11031518 0.98121512
346000 1.022878 1.0302285 -0.092796664 1.0040982
348000 1.0200294 0.84461432 0.001340607 1.0143357
350000 0.9942428 1.0974217 0.032976965 1.0066948
352000 1.0038173 1.1777572 -0.02105487 0.99841101
354000 1.0363725 1.0742789 -0.068095272 0.99311679
356000 1.0142211 0.93380261 0.011873553 0.98531527
358000 0.99346289 1.2559305 -0.1027067 0.98126142
360000 0.99957906 1.0307272 -0.052751638 1.0043971
362000 1.0196151 1.1349776 -0.09260849 1.0011441
364000 1.0371154 0.88342615 0.12450793 0.99706262
366000 1.014625 1.0304514 -0.027977229 0.9921965
368000 1.0584324 0.83998131 -0.07933342 0.99525213
370000 1.0480268 0.83980605 -0.089536871 0.99539504
372000 1.0124627 1.060244 0.14069432 0.99714731
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

230
examples/VISCOSITY/log.1Feb14.mp.2d.g++.1
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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

271
examples/VISCOSITY/log.1Feb14.nemd.2d.g++.1
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@ -1,271 +0,0 @@
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

221
examples/VISCOSITY/log.1Feb14.wall.2d.g++.1
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@ -1,221 +0,0 @@
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

252
examples/VISCOSITY/profile.13Oct16.einstein.2d.g++.1 Normal file
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# Time-averaged data for fix avstress
# TimeStep v_pxy v_pxx
2000 0.0112152 -0.0107584
4000 -0.00594131 0.00435131
6000 0.00389329 -0.0277649
8000 0.0136619 0.0219822
10000 0.0155701 0.00609565
12000 0.00513669 -0.00119588
14000 0.0231885 -0.00681743
16000 0.00390478 0.0084919
18000 -0.0326619 -0.00416449
20000 -0.00297889 0.00926245
22000 0.00997575 0.00581308
24000 -0.0047041 -0.0119796
26000 0.0195006 -0.00399279
28000 -0.024339 0.01404
30000 0.0116681 -0.016047
32000 0.0139385 0.00638643
34000 0.0167514 0.00952851
36000 0.00883586 0.010381
38000 0.00536862 -0.0171481
40000 0.0125036 0.00076643
42000 0.00648046 -0.00498005
44000 0.0215778 0.0189297
46000 -0.00252757 -0.00336276
48000 -0.000156431 -0.0066786
50000 -0.0047086 -0.00328836
52000 -0.00605692 0.0195077
54000 0.0247312 -0.0021608
56000 -0.00511857 0.00419997
58000 0.0045804 0.0280795
60000 -0.0191973 0.0153742
62000 0.0020883 -0.00189354
64000 0.00506313 0.010857
66000 0.0233461 -0.0148928
68000 3.57613e-05 0.0189441
70000 0.00079836 -0.000567262
72000 -0.00696381 -0.00396054
74000 -0.00611721 -0.0147648
76000 -0.015906 -0.00662096
78000 -0.00306063 0.00271182
80000 0.0163678 -0.0145694
82000 -0.00632992 0.00675694
84000 -0.0218173 -0.00904426
86000 0.0114677 0.00190344
88000 0.0213114 -0.0122265
90000 0.00854177 -0.0100828
92000 -0.00460807 0.000985539
94000 0.0014285 0.0108011
96000 -0.00529244 -0.00946798
98000 9.68498e-05 0.0108188
100000 0.00243376 0.00430553
102000 -0.00893423 -0.00808788
104000 0.0123899 -0.0229956
106000 0.00212593 -0.0139646
108000 -0.0252742 -0.0226157
110000 0.000788016 -0.0141218
112000 0.000468183 0.00109293
114000 0.00136814 -0.0117171
116000 -0.0177191 0.000832168
118000 0.0129068 -0.0149171
120000 0.00116866 -0.0200124
122000 -0.0130122 0.0130395
124000 -0.000154483 -0.000287707
126000 0.00197866 -0.0127332
128000 0.0193554 -0.0176931
130000 -0.0126289 0.0166008
132000 -0.000262967 0.0108516
134000 -0.00670943 0.0104416
136000 0.00693074 0.0173953
138000 0.00515614 -0.000308274
140000 0.00870144 -0.0235366
142000 -0.0201186 -0.00437381
144000 0.011766 0.0155147
146000 -0.0128676 -0.00650133
148000 0.0116631 -0.00953158
150000 -0.00821172 -0.00548749
152000 0.0104456 0.00704702
154000 -0.0047047 -0.00564389
156000 0.000244375 -0.0059448
158000 -0.00385306 0.00026724
160000 0.0171106 0.0259551
162000 -0.00195837 -0.013138
164000 0.0078954 -0.00129974
166000 0.0200195 -0.0198266
168000 0.0053295 -0.0147863
170000 -0.0196452 -0.0108867
172000 0.00280603 0.0146527
174000 -0.0279518 -0.0118242
176000 0.00119414 -0.00588482
178000 -0.0149993 -0.0240732
180000 -0.0177569 -0.016956
182000 0.0102718 -0.00533898
184000 -0.0118995 0.00695631
186000 0.00928944 0.0144769
188000 0.00497085 0.0136993
190000 -0.000606889 0.0145147
192000 0.00481227 -0.00513361
194000 0.00513961 0.0204281
196000 0.011369 -0.0140078
198000 -0.000724317 -0.00504636
200000 -0.00291217 0.0179881
202000 -0.00133784 -0.0114657
204000 0.00686573 0.0145062
206000 0.0158144 0.00581873
208000 0.00689676 -0.0224338
210000 -0.00664275 -0.0111897
212000 -0.0109287 -0.00066551
214000 0.0115689 0.000995814
216000 -0.00867718 0.000650033
218000 0.00627204 -0.0144768
220000 -0.00521014 0.0121676
222000 -0.00428168 -0.00633152
224000 -0.00654868 0.0265763
226000 0.0177518 0.000124554
228000 0.00583358 -0.00642626
230000 0.0014705 -0.0186267
232000 0.0109219 -0.00549566
234000 -0.00564671 0.0121772
236000 -0.00575428 -0.0196644
238000 0.00136122 -0.0096752
240000 0.00708473 -0.00503572
242000 -0.0026749 -0.00560035
244000 -0.00219854 -0.00726875
246000 0.00174551 0.000231263
248000 0.0111775 0.0116016
250000 -0.00696052 0.0187347
252000 0.00344586 -0.00933347
254000 -0.00268662 -0.0100337
256000 0.00138534 -0.00492126
258000 -0.00702809 0.0173528
260000 -0.00125056 -0.00912894
262000 -0.00114832 0.00337609
264000 -0.00216775 -0.00140793
266000 0.00819513 0.0127788
268000 0.0144847 -0.0161785
270000 -0.0066073 0.0212697
272000 0.00833153 -0.0115414
274000 -0.00107772 -0.014611
276000 -0.00533327 0.00248163
278000 -0.0163776 -0.0113668
280000 0.00555368 -0.0223461
282000 0.00563616 0.0265429
284000 -0.0179494 0.00476518
286000 -0.00771317 -0.0121056
288000 -0.00409544 -0.0215018
290000 0.00726948 0.0134949
292000 -0.00848839 -0.00345347
294000 -0.00111536 0.0121426
296000 0.00877703 0.0209606
298000 -0.000694413 0.0143579
300000 -0.0209555 0.0204249
302000 0.0112983 0.0126598
304000 -0.00525748 0.00433895
306000 0.0132304 -0.0100841
308000 -0.00118392 -0.0134092
310000 -0.00106683 -0.00152728
312000 0.00808451 0.0101688
314000 -0.0163681 0.0227848
316000 -0.00146785 -0.0183972
318000 0.00140947 -0.00273254
320000 -0.0157346 -0.00686335
322000 -0.0151801 0.0215325
324000 0.00148882 0.0001663
326000 -0.00219025 -0.00554906
328000 -0.00587419 0.0198721
330000 0.0029292 0.0219866
332000 0.00304407 -0.00248133
334000 -0.0129756 -0.000139413
336000 0.0100892 0.0233776
338000 0.0452773 -0.0108094
340000 0.0045576 0.0167445
342000 -0.0126063 0.00410148
344000 0.00995452 0.0158463
346000 -0.0186866 -0.00932274
348000 0.00252671 -0.00116703
350000 0.000444441 -0.0120751
352000 -0.0105078 -0.000712541
354000 0.00341219 -0.0146497
356000 0.00196385 0.0151272
358000 0.000779407 0.00821313
360000 -0.00485756 -0.0230288
362000 -0.00340491 0.00761238
364000 0.00194218 -0.0209546
366000 -0.0111596 -0.0183945
368000 -0.0183101 0.00497154
370000 -0.0115596 -0.00260055
372000 -0.00268967 0.0118089
374000 -0.010749 0.000853841
376000 0.00385487 0.0189515
378000 0.00374543 0.00367347
380000 -0.013307 0.0104089
382000 0.0219353 -0.014424
384000 0.00408444 -0.0138134
386000 -0.00454518 -0.0165659
388000 -0.00788435 -0.021046
390000 -0.00481921 -0.0023399
392000 -0.0266187 0.00230699
394000 0.00730945 -0.0060148
396000 -0.0060163 -0.000243301
398000 0.00126518 -0.00946377
400000 -0.00687236 -0.0101298
402000 -0.00451691 -0.00304899
404000 -0.0114194 -0.0102866
406000 -0.00282376 0.00611627
408000 -0.00759005 -0.0303386
410000 0.0110681 -0.00721844
412000 -0.00154634 0.0249071
414000 0.00929146 0.00296884
416000 -0.0125628 -0.0055945
418000 0.0275966 -0.0156531
420000 0.00184817 -0.0180493
422000 -0.0213345 0.0193638
424000 0.00643235 -0.00829116
426000 -0.00799869 0.00585681
428000 0.000798536 0.0150226
430000 0.0122463 0.00421654
432000 -0.00434519 -0.0118032
434000 -0.00564705 0.0218398
436000 0.000705922 -0.00284573
438000 0.0156651 -0.0118715
440000 -0.015039 -0.00869392
442000 -0.0221049 0.00912511
444000 0.0239486 0.0141022
446000 0.0160531 -0.00415558
448000 0.00271719 0.000247656
450000 -0.00740239 -0.000837733
452000 -0.00143208 0.00336615
454000 -0.00227802 -0.000325298
456000 0.0259573 0.00416625
458000 0.0215245 -0.00941907
460000 0.0215742 0.0092169
462000 -0.0254373 0.0243203
464000 -0.0134449 -0.00566257
466000 0.0066995 0.00352812
468000 -0.00983419 0.0125024
470000 0.00482886 0.0152908
472000 -0.0201795 -0.0066922
474000 -0.00919723 0.00325594
476000 -0.0164465 0.00667254
478000 -0.00592193 -0.0256195
480000 0.00838099 0.00543533
482000 0.0102201 -0.0024264
484000 0.0326097 -0.0282995
486000 -0.0109896 0.0091617
488000 0.0139754 -0.0275039
490000 -0.00914545 -0.00634295
492000 -0.0153782 -0.000833631
494000 0.00054007 -0.0107239
496000 0.0180085 -0.00633459
498000 -0.0348081 -0.00988871
500000 -0.0154982 0.00543841

100654
examples/VISCOSITY/profile.13Oct16.gk.2d.g++.1 Normal file
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examples/VISCOSITY/profile.13Oct16.mp.2d.g++.1 Normal file
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examples/VISCOSITY/profile.13Oct16.nemd.2d.g++.1 Normal file
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# Chunk-averaged data for fix 4 and group file
# Timestep Number-of-chunks Total-count
# Chunk Coord1 Ncount vx
10000 20 800
1 0.025 35.66 -0.470575
2 0.075 37.568 -0.225693
3 0.125 39.752 0.00852933
4 0.175 40.656 0.107181
5 0.225 38.78 0.191338
6 0.275 40.436 0.323821
7 0.325 38.78 0.371811
8 0.375 39.124 0.498303
9 0.425 40.352 0.648676
10 0.475 41.204 0.711088
11 0.525 43.06 0.76846
12 0.575 41.772 0.811934
13 0.625 42.56 0.880722
14 0.675 41.036 0.973191
15 0.725 40.46 1.07152
16 0.775 41.288 1.17529
17 0.825 41.8 1.30633
18 0.875 39.692 1.4658
19 0.925 38.848 1.61786
20 0.975 37.172 1.86902
15000 20 800
1 0.025 37.936 -0.523926
2 0.075 38.856 -0.391729
3 0.125 38.392 -0.193245
4 0.175 39.836 -0.0469664
5 0.225 39.044 0.150486
6 0.275 39.6 0.28279
7 0.325 40.148 0.400922
8 0.375 41.86 0.53413
9 0.425 41.532 0.65385
10 0.475 41.156 0.749518
11 0.525 41.404 0.836633
12 0.575 40.464 0.949233
13 0.625 40.696 1.13119
14 0.675 42.232 1.25039
15 0.725 41.8 1.32974
16 0.775 39.792 1.38528
17 0.825 39.468 1.53692
18 0.875 39.096 1.63914
19 0.925 38.968 1.79107
20 0.975 37.72 1.99704
20000 20 800
1 0.025 38.076 -0.589435
2 0.075 37.828 -0.423807
3 0.125 37.44 -0.153006
4 0.175 40.416 0.0590355
5 0.225 41.208 0.220652
6 0.275 39.524 0.285201
7 0.325 40.928 0.366946
8 0.375 41.62 0.568277
9 0.425 40.86 0.732636
10 0.475 40.472 0.824144
11 0.525 40.804 0.994329
12 0.575 41.092 1.11979
13 0.625 40.652 1.28008
14 0.675 40.132 1.29687
15 0.725 40.552 1.42867
16 0.775 40.164 1.51387
17 0.825 40.1 1.61873
18 0.875 40.912 1.74019
19 0.925 38.276 1.85832
20 0.975 38.944 1.98187
25000 20 800
1 0.025 39.92 -0.380869
2 0.075 39.536 -0.160096
3 0.125 37.56 -0.104772
4 0.175 40.376 0.0104117
5 0.225 40.196 0.175219
6 0.275 39.288 0.270334
7 0.325 39.86 0.414566
8 0.375 39.832 0.542404
9 0.425 41.54 0.743595
10 0.475 40.32 0.850959
11 0.525 39.748 0.982747
12 0.575 40.496 1.20059
13 0.625 40.556 1.29414
14 0.675 40.652 1.47912
15 0.725 41.136 1.57179
16 0.775 39.62 1.64292
17 0.825 40.804 1.69484
18 0.875 39.952 1.81386
19 0.925 39.484 1.97894
20 0.975 39.124 2.11318
30000 20 800
1 0.025 38.104 -0.334541
2 0.075 38.928 -0.205184
3 0.125 38.9 -0.0388031
4 0.175 40.88 0.16266
5 0.225 41.32 0.19623
6 0.275 41.356 0.347679
7 0.325 39.692 0.454971
8 0.375 39.808 0.626317
9 0.425 39.984 0.784311
10 0.475 40.236 1.042
11 0.525 40.268 1.08957
12 0.575 40.408 1.15568
13 0.625 39.344 1.25902
14 0.675 40.552 1.41734
15 0.725 39.916 1.60261
16 0.775 40.764 1.65714
17 0.825 41.048 1.8373
18 0.875 39.964 1.90623
19 0.925 39.456 2.01719
20 0.975 39.072 2.20726
35000 20 800
1 0.025 40.312 -0.305842
2 0.075 39.764 -0.121733
3 0.125 39.86 -0.0175595
4 0.175 41.176 0.0613001
5 0.225 40.104 0.248255
6 0.275 40.84 0.399843
7 0.325 39.04 0.563049
8 0.375 38.364 0.70693
9 0.425 38.408 0.821042
10 0.475 39.116 0.950972
11 0.525 38.612 1.08255
12 0.575 41.528 1.2818
13 0.625 40.564 1.43281
14 0.675 38.252 1.50337
15 0.725 40.976 1.56708
16 0.775 38.96 1.69129
17 0.825 40.636 1.86217
18 0.875 41.276 1.99105
19 0.925 41.36 2.19729
20 0.975 40.852 2.27488
40000 20 800
1 0.025 40.748 -0.34792
2 0.075 40.288 -0.209767
3 0.125 39.02 -0.0880769
4 0.175 39.668 0.0965018
5 0.225 38.808 0.248214
6 0.275 41.164 0.456088
7 0.325 41.252 0.545656
8 0.375 39.048 0.698638
9 0.425 38.924 0.832061
10 0.475 39.08 0.972561
11 0.525 38.696 1.16521
12 0.575 39.716 1.39062
13 0.625 40.064 1.51667
14 0.675 41.548 1.63501
15 0.725 39.6 1.7307
16 0.775 38.596 1.88546
17 0.825 38.776 2.0565
18 0.875 40.712 2.1499
19 0.925 42.748 2.18582
20 0.975 41.544 2.20492
45000 20 800
1 0.025 41.832 -0.276046
2 0.075 40.764 -0.188173
3 0.125 40.928 -0.0908881
4 0.175 39.82 0.0951249
5 0.225 38.716 0.283778
6 0.275 40.116 0.465232
7 0.325 40.88 0.581611
8 0.375 40.5 0.743099
9 0.425 39.432 0.965275
10 0.475 38.092 1.1074
11 0.525 38.184 1.27274
12 0.575 38.708 1.46798
13 0.625 39.408 1.57009
14 0.675 39.496 1.5995
15 0.725 41.184 1.72685
16 0.775 39.82 1.87856
17 0.825 40.144 2.04806
18 0.875 41.016 2.21222
19 0.925 41.064 2.33709
20 0.975 39.896 2.3012
50000 20 800
1 0.025 40.892 -0.207683
2 0.075 41.384 -0.0659192
3 0.125 40.86 0.0440943
4 0.175 40.56 0.174286
5 0.225 39.44 0.306898
6 0.275 40.288 0.422548
7 0.325 41.924 0.564891
8 0.375 39.68 0.746744
9 0.425 39.66 0.917907
10 0.475 39.072 1.1111
11 0.525 38.48 1.3334
12 0.575 37.516 1.46033
13 0.625 38.444 1.58782
14 0.675 38.96 1.72852
15 0.725 40.156 1.79322
16 0.775 39.704 1.86805
17 0.825 41.012 2.07201
18 0.875 40.508 2.20185
19 0.925 40.924 2.34159
20 0.975 40.536 2.42783
55000 20 800
1 0.025 41.092 -0.11736
2 0.075 41.48 -0.0527255
3 0.125 40.28 0.125897
4 0.175 39.36 0.228772
5 0.225 39.984 0.342374
6 0.275 38.74 0.504094
7 0.325 39.044 0.674773
8 0.375 39.68 0.81468
9 0.425 39.492 0.953287
10 0.475 39.248 1.14637
11 0.525 38.676 1.30856
12 0.575 39.372 1.42209
13 0.625 40.672 1.52495
14 0.675 39.492 1.61151
15 0.725 39.736 1.79615
16 0.775 40.484 1.96654
17 0.825 40.5 2.06834
18 0.875 40.872 2.17939
19 0.925 41.72 2.3832
20 0.975 40.076 2.50132
60000 20 800
1 0.025 39.176 -0.054677
2 0.075 39.324 0.0941485
3 0.125 40.568 0.164946
4 0.175 40.412 0.332176
5 0.225 40.096 0.446353
6 0.275 38.168 0.683942
7 0.325 40.04 0.792897
8 0.375 40.208 0.884836
9 0.425 40.588 0.99467
10 0.475 42.104 1.09035
11 0.525 40.268 1.21613
12 0.575 40.656 1.34494
13 0.625 40.968 1.41703
14 0.675 40.656 1.5698
15 0.725 39.408 1.71514
16 0.775 39.288 1.94437
17 0.825 38.688 2.1265
18 0.875 39.64 2.2417
19 0.925 39.52 2.3449
20 0.975 40.224 2.46345
65000 20 800
1 0.025 39.644 -0.0205008
2 0.075 38.92 0.093635
3 0.125 40.044 0.184767
4 0.175 41.996 0.369954
5 0.225 41.6 0.568741
6 0.275 40.96 0.744219
7 0.325 39.908 0.756732
8 0.375 40.276 0.845839
9 0.425 39.764 0.985383
10 0.475 40.78 1.09391
11 0.525 40.5 1.16902
12 0.575 40.68 1.32073
13 0.625 39.36 1.45678
14 0.675 38.424 1.62622
15 0.725 39.208 1.75511
16 0.775 39.56 1.90535
17 0.825 39.644 2.08747
18 0.875 40.08 2.28233
19 0.925 38.652 2.37729
20 0.975 40 2.56933
70000 20 800
1 0.025 40.452 -0.00793274
2 0.075 40.864 0.175004
3 0.125 40.536 0.277082
4 0.175 40.968 0.440373
5 0.225 40.492 0.544422
6 0.275 40.2 0.644303
7 0.325 41.524 0.662981
8 0.375 39.284 0.84744
9 0.425 39.444 1.07373
10 0.475 39.564 1.15853
11 0.525 39.516 1.27484
12 0.575 40.536 1.40723
13 0.625 41.564 1.45373
14 0.675 40.572 1.60884
15 0.725 41.332 1.73283
16 0.775 39.352 1.95382
17 0.825 38.296 2.08171
18 0.875 39.064 2.16446
19 0.925 37.76 2.40744
20 0.975 38.68 2.62687
75000 20 800
1 0.025 38.108 -0.05192
2 0.075 37.776 0.076502
3 0.125 38.24 0.281793
4 0.175 39.604 0.457653
5 0.225 40.248 0.566231
6 0.275 38.92 0.629507
7 0.325 40.128 0.777632
8 0.375 40.812 0.936778
9 0.425 41.1 1.0612
10 0.475 41.3 1.16514
11 0.525 39.792 1.27564
12 0.575 41.264 1.39364
13 0.625 41.848 1.57035
14 0.675 41.876 1.72325
15 0.725 41.232 1.78889
16 0.775 42.284 1.96208
17 0.825 39.628 2.12273
18 0.875 39.144 2.26141
19 0.925 37.752 2.35896
20 0.975 38.944 2.42468
80000 20 800
1 0.025 38.812 0.0319443
2 0.075 39.2 0.111841
3 0.125 37.668 0.267422
4 0.175 37.804 0.372523
5 0.225 39.248 0.504566
6 0.275 38.988 0.734804
7 0.325 40.52 0.840295
8 0.375 40.756 0.961573
9 0.425 41.552 1.06823
10 0.475 42.06 1.15877
11 0.525 40.18 1.25104
12 0.575 39.672 1.34817
13 0.625 40.804 1.46558
14 0.675 40.92 1.6829
15 0.725 40.432 1.85785
16 0.775 39.4 2.01498
17 0.825 41.008 2.13502
18 0.875 41.148 2.33356
19 0.925 39.7 2.45562
20 0.975 40.128 2.519
85000 20 800
1 0.025 39.708 0.0675757
2 0.075 38.568 0.155652
3 0.125 39.468 0.257972
4 0.175 39.912 0.381709
5 0.225 39.496 0.540092
6 0.275 38.792 0.663322
7 0.325 40.316 0.778797
8 0.375 40.656 0.930875
9 0.425 40.392 1.0539
10 0.475 40.816 1.11707
11 0.525 39.32 1.26229
12 0.575 40.76 1.39535
13 0.625 39.028 1.58562
14 0.675 40.584 1.71586
15 0.725 39.248 1.8745
16 0.775 40.44 2.07077
17 0.825 40.38 2.18387
18 0.875 42.092 2.32595
19 0.925 39.912 2.47796
20 0.975 40.112 2.62971
90000 20 800
1 0.025 38.612 0.0986624
2 0.075 39.696 0.215871
3 0.125 41.416 0.275936
4 0.175 41.952 0.399801
5 0.225 41.624 0.450175
6 0.275 41.38 0.594899
7 0.325 39.54 0.793344
8 0.375 39.052 0.93
9 0.425 38.8 1.20258
10 0.475 38.46 1.36394
11 0.525 41.188 1.36666
12 0.575 41.524 1.49995
13 0.625 39.676 1.6079
14 0.675 39.436 1.724
15 0.725 40.696 1.84153
16 0.775 39.348 2.00791
17 0.825 40.5 2.11087
18 0.875 39.08 2.20504
19 0.925 39.376 2.42252
20 0.975 38.644 2.55074
95000 20 800
1 0.025 39.896 0.020253
2 0.075 39.888 0.159339
3 0.125 39.884 0.331224
4 0.175 40.108 0.410016
5 0.225 38.672 0.456839
6 0.275 38.076 0.676528
7 0.325 39.308 0.756748
8 0.375 39.112 0.877945
9 0.425 39.436 1.05859
10 0.475 39.9 1.26328
11 0.525 39.036 1.37844
12 0.575 39.428 1.57822
13 0.625 39.852 1.71595
14 0.675 39.956 1.84046
15 0.725 42.6 2.0017
16 0.775 43.268 2.09502
17 0.825 41.86 2.10397
18 0.875 39.688 2.22107
19 0.925 39.82 2.35201
20 0.975 40.212 2.51284
100000 20 800
1 0.025 40.248 0.0342573
2 0.075 39.5 0.194114
3 0.125 39.54 0.288274
4 0.175 41.072 0.479029
5 0.225 40.404 0.511889
6 0.275 40.18 0.632869
7 0.325 38.624 0.786136
8 0.375 39.62 0.931912
9 0.425 38.356 1.04179
10 0.475 40.256 1.26639
11 0.525 39.216 1.45011
12 0.575 39.796 1.53392
13 0.625 42.04 1.67949
14 0.675 41.556 1.77289
15 0.725 40.352 1.89509
16 0.775 39.456 2.03981
17 0.825 39.432 2.15127
18 0.875 39.996 2.30551
19 0.925 40.6 2.47526
20 0.975 39.756 2.56513
105000 20 800
1 0.025 41.732 0.0771493
2 0.075 40.82 0.166641
3 0.125 39.72 0.384061
4 0.175 40.936 0.456062
5 0.225 40.576 0.635406
6 0.275 39.484 0.703436
7 0.325 40.14 0.861474
8 0.375 40.64 0.934846
9 0.425 39.712 1.02313
10 0.475 38.364 1.12357
11 0.525 40.124 1.31844
12 0.575 39.776 1.49364
13 0.625 38.732 1.56976
14 0.675 38.628 1.77318
15 0.725 39.476 1.87792
16 0.775 40.26 2.08435
17 0.825 39.792 2.2232
18 0.875 40.792 2.36756
19 0.925 40.724 2.4943
20 0.975 39.572 2.67398

150
examples/VISCOSITY/profile.13Oct16.wall.2d.g++.1 Normal file
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@ -0,0 +1,150 @@
# Chunk-averaged data for fix 4 and group file
# Timestep Number-of-chunks Total-count
# Chunk Coord1 Ncount vx
10000 20 1020
1 0.025 60 0
2 0.075 60 0
3 0.125 44.684 -0.0148918
4 0.175 53.562 0.0378512
5 0.225 52.13 0.0164067
6 0.275 50.27 0.00901798
7 0.325 49.412 0.0110649
8 0.375 50.71 0.0263262
9 0.425 49.348 0.0973061
10 0.475 49.038 0.155797
11 0.525 51.372 0.222577
12 0.575 51.712 0.272627
13 0.625 52.154 0.374604
14 0.675 51.212 0.626004
15 0.725 51.6 0.884537
16 0.775 50.304 1.28032
17 0.825 50.43 1.91161
18 0.875 42.062 2.58719
19 0.925 60 2.7
20 0.975 40 2.7
20000 20 1020
1 0.025 60 0
2 0.075 60 0
3 0.125 46.672 -0.00692962
4 0.175 52.13 0.050619
5 0.225 51.2 0.0762272
6 0.275 51.062 0.134979
7 0.325 49.312 0.190332
8 0.375 50.808 0.275649
9 0.425 50.444 0.412282
10 0.475 51.124 0.55575
11 0.525 51.994 0.703406
12 0.575 50.494 0.901756
13 0.625 49.454 1.12815
14 0.675 50.336 1.40993
15 0.725 50.162 1.74913
16 0.775 51.636 2.052
17 0.825 49.902 2.3439
18 0.875 43.27 2.64736
19 0.925 60 2.7
20 0.975 40 2.7
30000 20 1020
1 0.025 60 0
2 0.075 60 0
3 0.125 46.784 0.0433334
4 0.175 52.212 0.106243
5 0.225 52.756 0.187486
6 0.275 52.84 0.26382
7 0.325 50.982 0.354413
8 0.375 49.218 0.464784
9 0.425 52.292 0.60338
10 0.475 51.216 0.774681
11 0.525 48.66 1.01585
12 0.575 46.2 1.27722
13 0.625 47.21 1.53339
14 0.675 47.814 1.76302
15 0.725 50.816 2.00443
16 0.775 53.074 2.2387
17 0.825 53.114 2.48323
18 0.875 44.812 2.67883
19 0.925 60 2.7
20 0.975 40 2.7
40000 20 1020
1 0.025 60 0
2 0.075 60 0
3 0.125 45.742 0.0443031
4 0.175 51.798 0.125517
5 0.225 52.432 0.185302
6 0.275 52.118 0.308702
7 0.325 49.756 0.420788
8 0.375 48.446 0.582632
9 0.425 49.994 0.796328
10 0.475 52.324 1.01095
11 0.525 49.63 1.21089
12 0.575 49.492 1.45349
13 0.625 48.072 1.66604
14 0.675 48.694 1.92152
15 0.725 50.884 2.1072
16 0.775 51.718 2.29063
17 0.825 53.018 2.50991
18 0.875 45.882 2.69299
19 0.925 60 2.7
20 0.975 40 2.7
50000 20 1020
1 0.025 60 0
2 0.075 60 0
3 0.125 45.412 0.0648825
4 0.175 51.378 0.172117
5 0.225 51.604 0.340702
6 0.275 53.184 0.466728
7 0.325 50.686 0.613016
8 0.375 50.544 0.769761
9 0.425 48.17 1.03062
10 0.475 51.112 1.24789
11 0.525 50.02 1.39357
12 0.575 50.77 1.56261
13 0.625 52.534 1.73166
14 0.675 51.578 1.97842
15 0.725 49.746 2.15672
16 0.775 50.954 2.31964
17 0.825 49.882 2.52932
18 0.875 42.426 2.68882
19 0.925 60 2.7
20 0.975 40 2.7
60000 20 1020
1 0.025 60 0
2 0.075 60 0
3 0.125 46.822 0.012362
4 0.175 50.92 0.0917424
5 0.225 49.412 0.217361
6 0.275 49.746 0.450329
7 0.325 50.804 0.647831
8 0.375 50.088 0.852854
9 0.425 50.948 1.04219
10 0.475 49.996 1.25129
11 0.525 49.358 1.46107
12 0.575 49.498 1.62029
13 0.625 52.99 1.82195
14 0.675 51.984 1.95183
15 0.725 51.886 2.13791
16 0.775 52.06 2.25464
17 0.825 51.54 2.47603
18 0.875 41.948 2.68352
19 0.925 60 2.7
20 0.975 40 2.7
70000 20 1020
1 0.025 60 0
2 0.075 60 0
3 0.125 44.22 0.0443311
4 0.175 50.19 0.165213
5 0.225 51.914 0.324356
6 0.275 50.208 0.515025
7 0.325 49.374 0.711162
8 0.375 50.164 0.93616
9 0.425 50.216 1.08664
10 0.475 51.04 1.20673
11 0.525 50.354 1.41749
12 0.575 50.08 1.56881
13 0.625 49.406 1.75501
14 0.675 52.444 1.93927
15 0.725 51.878 2.1174
16 0.775 50.846 2.32358
17 0.825 52.45 2.51165
18 0.875 45.216 2.66019
19 0.925 60 2.7
20 0.975 40 2.7

100654
examples/VISCOSITY/profile.1Feb14.gk.2d.g++.1
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1473
examples/VISCOSITY/profile.1Feb14.mp.2d.g++.1
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423
examples/VISCOSITY/profile.1Feb14.nemd.2d.g++.1
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@ -1,423 +0,0 @@
# 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

150
examples/VISCOSITY/profile.1Feb14.wall.2d.g++.1
View File

@ -1,150 +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 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