LAMMPS (30 Apr 2015-ICMS)

WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89)

using 1 OpenMP thread(s) per MPI task
# sample LAMMPS input script for viscosity of 2d LJ liquid
# NEMD via fix deform and fix nvt/sllod
# settings
variable
variable

x equal 20
y equal 20

variable
variable
variable

rho equal 0.6

t equal 1.0
rc equal 2.5

variable

srate equal 1.0

# problem setup
units
dimension
atom_style
neigh_modify

lj
2
atomic
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
region
simbox prism 0 20 0 $y -0.1 0.1 0.0
region
simbox prism 0 20 0 20 -0.1 0.1 0.0
create_box
1 simbox
Created triclinic box = (0 0 -0.182574) to (36.5148
(0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms
1 box
Created 800 atoms
pair_style
pair_style
pair_coeff

lj/cut ${rc}
lj/cut 2.5
* * 1 1

mass
velocity
velocity

* 1.0
all create $t 97287
all create 1 97287

fix
fix
fix
fix
fix

1
2
2
2
3

all
all
all
all
all

nve
langevin $t $t 0.1 498094
langevin 1 $t 0.1 498094
langevin 1 1 0.1 498094
enforce2d

# equilibration run
thermo
1000
run
500000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes

0.0 0.0
0.0 0.0
0.0 0.0
36.5148 0.182574) with tilt

master list distance cutoff = 2.8

Memory usage per processor = 2.22956 Mbytes
Step Temp E_pair E_mol TotEng Press
0
1
-1.56492
1000
0.9455393
-1.573329
2000
1.0359047 -1.6229551
3000
1.0171488 -1.5468681
4000
1.0040221 -1.5977142
5000 0.95883046 -1.6087309
6000 0.96895744 -1.6174286
7000 0.98947094 -1.5934977
8000 0.99286689 -1.5983278
9000
1.0065186 -1.6217588
10000 0.97229584 -1.6089074
11000 0.99066048 -1.5783772
12000 0.96090805 -1.5657596
13000
1.070544 -1.5626877
14000 0.96946571 -1.5679678
15000
1.0191751 -1.5736267
16000 0.93336798 -1.6300603
17000
1.013524 -1.5674691
18000 0.98663681 -1.6149823
19000 0.99812364 -1.5937386
20000
1.0568608 -1.6197336
21000
1.0097343 -1.6306483
22000
1.0567375 -1.6082966
23000
1.0151339
-1.616658
24000
1.0088028 -1.6053871
25000
1.0253131 -1.6043309
26000
1.0231056
-1.633276
27000
1.0021148 -1.5760907
28000
1.0285546 -1.5974842
29000
0.9888033 -1.5889766
30000
1.0479362 -1.5872261
31000 0.96842549
-1.619677
32000
1.0334876 -1.6229858
33000
1.0285331 -1.5998758
34000
1.0321953 -1.6050666
35000 0.98422526 -1.5989509
36000 0.96095926 -1.6128777
37000 0.99208139 -1.6041368
38000
1.0262353 -1.5907556
39000 0.99719535 -1.6045172
40000
1.0264404 -1.5729384
41000 0.95989198 -1.5610404
42000
1.0431686 -1.6002974
43000
1.0003485 -1.5858541
44000
1.0182127 -1.6201828
45000
1.0013914 -1.5463973
46000 0.97253654 -1.6250497
47000
1.0112717 -1.5779687
48000
1.0140845 -1.5776931
49000
1.0072818 -1.5723411
50000 0.99515411 -1.6012013
51000
0.9883139 -1.5888233
52000 0.96818788 -1.5907903
53000 0.97358875 -1.5818609
54000
1.0219606 -1.5888003
55000
1.0013733 -1.6163806
56000 0.97563354 -1.5467046

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441000
442000
443000
444000
445000
446000
447000
448000
449000
450000
451000
452000
453000
454000
455000
456000
457000
458000
459000
460000
461000
462000
463000
464000
465000
466000
467000
468000
469000
470000
471000
472000
473000
474000
475000
476000

1.0803938
1.0186643
1.0417675
1.0288047
0.99953683
1.0269789
1.0083817
1.009137
1.0283738
1.0102719
0.97840755
1.0195072
0.99474838
1.0964178
0.95927524
0.9824847
0.99349376
1.0465327
0.94292811
0.97706204
1.0315043
0.98066142
0.9606277
1.0350166
1.0384438
1.0069806
1.0862444
1.0094314
1.0333436
0.96609825
0.99262125
0.96762495
0.96993344
0.99372078
0.97858149
0.94230961
0.99562371
1.0119178
0.99192743
0.998336
0.97068195
1.0192883
1.0397566
1.0021511
0.9956391
1.0406625
0.98377345
1.0572842
1.0272917
0.98913503
1.0453609
1.0340756
0.95176264
0.98502253
1.0598418
0.95065133
0.99255124
1.0676469
0.99340162
0.96668594

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-1.6090223
-1.6029178
-1.5798673
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-1.5981561
-1.6054702

0
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-0.60599627
-0.63999257

1.2288273
1.0021183
0.95591478
1.1917766
0.97699844
1.0350618
0.96726271
0.98551479
1.0142759
1.1008494
1.0867661
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0.93763315
1.0053515
0.94706898
0.99665266
0.95198685
1.0364887
0.83603762
0.90914402
0.9949753
0.99813287
0.75987371
1.0070717
0.98857298
1.0283308
1.0153562
0.87971127
0.8406264
0.8927072
0.91662432
0.88812942
0.90860674
0.87326632
0.87405532
1.0655067
1.0631585
1.0450682
0.91067103
0.90549375
0.87040317
0.85434897
1.2900256
1.0867283
1.0623198
1.2198878
1.0471499
0.99842315
0.99541476
1.1644004
0.9165755
0.95542583
1.0884238
0.92250849
0.97966504
0.95912169
1.0282469
1.1093342
1.0237559
1.0154978

477000
478000
479000
480000
481000
482000
483000
484000
485000
486000
487000
488000
489000
490000
491000
492000
493000
494000
495000
496000
497000
498000
499000
500000

1.0207931
1.0113928
0.98883379
1.0058638
0.99813565
0.97075922
1.0367571
0.98165782
0.97449731
0.9913967
0.97190961
0.95736134
1.0184823
1.0711347
0.98504347
1.0281186
0.91638802
0.99365889
0.95724703
0.99182462
1.0053559
1.0272202
1.0408974
1.0196731

-1.5625606
-1.586919
-1.5965099
-1.5426235
-1.6040837
-1.6181064
-1.5687406
-1.5819366
-1.6191695
-1.6116071
-1.5917296
-1.6115203
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-1.6058561
-1.5636592
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0
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-0.54304357
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-0.60891218
-0.53801703
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-0.53327949
-0.60150581
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-0.57124243
-0.6533374
-0.5899314
-0.59709714
-0.58918965
-0.52335939
-0.58570653

Loop time of 128.348 on 1 procs for 500000 steps with 800 atoms
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

1.1992924
1.0334022
0.95314539
1.2639169
0.93694297
0.91401526
1.0834811
1.0407514
0.80294098
0.84321923
0.96620161
0.79310756
0.91065184
0.93540475
0.9671457
0.87069603
0.73243752
1.2331672
0.83870165
1.2053511
1.0840888
0.99508516
1.2242134
1.0015057

MPI task timings breakdown:

Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------Pair
| 56.034
| 56.034
| 56.034
| 0.0 | 43.66
Neigh | 15.409
| 15.409
| 15.409
| -1.$ | 12.01
Comm
| 9.645
| 9.645
| 9.645
| -1.$ | 7.51
Output | 18.881
| 18.881
| 18.881
| -1.$ | 14.71
Modify | 24.486
| 24.486
| 24.486
| 0.0 | 19.08
Other |
| 3.893
|
|
| 3.03
Nlocal:
Histogram:
Nghost:
Histogram:
Neighs:
Histogram:

800 ave 800 max 800 min

1 0 0 0 0 0 0 0 0 0
268 ave 268 max 268 min
1 0 0 0 0 0 0 0 0 0
5630 ave 5630 max 5630 min
1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5630

Ave neighs/atom = 7.0375
Neighbor list builds = 54979
Dangerous builds = 0
unfix
unfix

1
2

# turn on NEMD shear and equilibrate some more

velocity
velocity

all scale $t
all scale 1

variable
variable

xyrate equal ${srate}/lx

xyrate equal 1/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 0.0273861278752583 remap v
fix
4 all ave/spatial 20 250 5000 y center 0.05 vx
units
reduced file profile.nemd.2d
WARNING: The fix ave/spatial command has been replaced by the more flexible fix
ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in
the summer of 2015 (../fix_ave_spatial.cpp:54)
compute
compute
compute
compute

usual all temp

tilt all temp/deform
t all pressure tilt
cf all vacf

fix
ave running

aa all ave/correlate 10 100 1000 c_t[4] type full file t_acf.txt

thermo
thermo_style

1000
custom step temp c_usual press pxy c_t[4] c_cf[4]

thermo_modify temp tilt

run
1000000
Memory usage per processor = -2045.38 Mbytes
Step Temp usual Press Pxy t[4] cf[4]
500000
1.1935899
1.0026245
1.1057253
988712
501000 0.98769198 0.86455028 0.70185193
919099
502000 0.98123436 0.86302235
0.7875588
516621
503000 0.99606521 0.87675136 0.84235453
623396
504000
0.9986016 0.87798386 0.72726687
221614
505000
1.0393551
0.9210489 0.87025933
737663
506000 0.95478045 0.85810246 0.89763398
818921
507000
0.9539844
0.8554864 0.76660897
542793
508000
1.0770607 0.95655042 0.82355889
361176
509000 0.99748618
0.8963416 0.90337807
481661
510000
1.0229829 0.91766238 0.89666992
051036
511000 0.96073754
0.8618091 0.79655389
844019
512000
1.0155646 0.91374714 0.69767252
787775
513000 0.93819023 0.85769949 0.81132599
35272855
514000 0.98687427 0.90300644 0.72000779
195736
515000
1.0230942 0.91346735 0.97209277
4475628

-0.044854255 -0.044854255

1.9

0.019139683 0.019139683 -0.028

-0.10589566 -0.10589566 -0.037
-0.10379364 -0.10379364 -0.049
-0.20351309 -0.20351309 0.064
0.0051565739 0.0051565739 -0.018
-0.036833455 -0.036833455 0.021
-0.018309886 -0.018309886 0.020
0.10490961

0.10490961 0.057

-0.18276359 -0.18276359 -0.092

-0.070577816 -0.070577816 -0.048
-0.10495467 -0.10495467 -0.023
0.02265427

0.02265427 0.057

-0.0063606205 -0.0063606205 0.00

-0.015839659 -0.015839659 -0.027
-0.066803856 -0.066803856 -0.001

516000
561302
517000
216688
518000
109542
519000
601955
520000
588743
521000
689607
522000
443873
523000
296933
524000
563021
525000
162176
526000
082027
527000
553666
528000
903754
529000
404776
530000
72385869
531000
36924522
532000
982825
533000
96943377
534000
20159216
535000
832508
536000
965519
537000
196541
538000
181504
539000
178507
540000
519943
541000
350127
542000
905287
543000
453965
544000
518753
545000
177459

0.97994101

0.89480722

0.65837209 -0.081449586 -0.081449586 -0.035

0.99615285

0.89873602

0.96068517 0.072505155 0.072505155 -0.049

1.0541815

0.95201672

1.0001516

0.89710743

0.67341044 -0.094725667 -0.094725667 0.060

1.0453642

0.95707925

0.87687523 -0.030141902 -0.030141902 0.026

1.0370226

0.93298665

0.68840804 0.017990254 0.017990254 -0.09

1.036023

0.92707325

0.82110225 0.026532657 0.026532657 0.0060

0.98535558

0.90078595

0.82285678 -0.10061359 -0.10061359 0.051

0.98275423

0.88260139

0.9502937 0.0078604015 0.0078604015 0.013

0.95036949

0.86310643

0.87740234 -0.024828872 -0.024828872 -0.041

0.98237777

0.89565938

0.77608085 -0.16956746 -0.16956746 0.054

0.99598797

0.90131409

0.92657473 -0.21977141 -0.21977141 0.041

1.0242167

0.92127771

0.87997141 -0.10481325 -0.10481325 0.045

1.0070889

0.89817973

0.89025228 -0.035074147 -0.035074147 -0.041

1.0454516

0.95091273

0.77287582 -0.0060805776 -0.0060805776 0.0

0.96303189

0.86493593

0.76162754 -0.0019004767 -0.0019004767 -0.0

1.0048773

0.89931096

0.72441796 -0.088794189 -0.088794189 -0.05

1.0666137

0.94614988

0.81709015 0.039114882 0.039114882 -0.000

1.0429789

0.9350681

0.867765 -0.0068931852 -0.0068931852 -0.0

0.98628209

0.87803542

0.84271175 -0.11584807 -0.11584807 -0.078

1.0140329

0.90593676

0.680386 -0.04185245 -0.04185245 0.021

0.97418561

0.87240578

0.80531917 -0.16881964 -0.16881964 -0.060

1.0285681

0.93684691

0.77195963 -0.05265248 -0.05265248 0.038

0.99191265

0.89322954

0.56665035 -0.042680072 -0.042680072 -0.034

0.98237886

0.89153386

0.71364692 -0.05649142 -0.05649142 0.0013

0.97172521

0.87204402

0.70610748 0.064585101 0.064585101 -0.061

1.0658318

0.96041267

0.75694926 -0.13054246 -0.13054246 0.069

0.99837868

0.90659238

0.91614637

0.83899871

0.87165691 -0.085387389 -0.085387389 -0.023

1.0163296

0.90963301

0.9119122 -0.11633365 -0.11633365 -0.036

1.1770467 -0.059601356 -0.059601356

0.76313 -0.083737579 -0.083737579

0.03

-0.0

546000
757717
547000
811726
548000
158169
549000
442753
550000
687204
551000
057093
552000
351582
553000
626268
554000
51019115
555000
627999
556000
530264
557000
389744
558000
157546
559000
382673
560000
824355
561000
792794
562000
532502
563000
155995
564000
129343
565000
388228
566000
425715
567000
885406
568000
758302
569000
276857
570000
993362
571000
066599
572000
956749
573000
179353
574000
143279
575000
167261

0.99530106

0.89482642

0.74061862 0.047137535 0.047137535 0.056

1.006025

0.91838258

0.85585185 -0.34316011 -0.34316011 0.013

1.0432238

0.94195742

0.73114722 -0.055001846 -0.055001846 0.0011

1.0386013

0.92220985

0.97478167

0.97988731

0.8742859

1.0144045

0.89499424

0.95494317

1.0399346

0.90971898

0.69517574 0.039136924 0.039136924 0.033

1.0180748

0.90679595

0.98872513 -0.02093631 -0.02093631 0.034

0.9828974

0.87314941

0.82526509 -0.0067688565 -0.0067688565 0.0

1.0076621

0.89335622

0.7746337 -0.11224188 -0.11224188 0.060

1.0033628

0.89479052

0.7940455 0.030465326 0.030465326 0.019

0.95184482

0.85918511

0.48054861 -0.072886052 -0.072886052 0.076

1.0291817

0.91166527

0.80562748 -0.070482786 -0.070482786 -0.027

0.98562581

0.87747579

0.68080195

1.0778526

0.96777273

0.87675091 0.039708354 0.039708354 -0.026

1.0450322

0.94407466

0.91240124 0.0072060856 0.0072060856

1.0161192

0.93338275

0.71333197 0.017009597 0.017009597 -0.027

1.0603926

0.96103884

0.7950121 -0.20347865 -0.20347865 -0.032

1.0110312

0.91587553

0.96173314 -0.088839372 -0.088839372 -0.022

0.96663601

0.88677007

0.70414177 -0.054030925 -0.054030925 -0.046

1.0316527

0.93416805

0.90591994 -0.044113877 -0.044113877 0.018

1.0117777

0.91100862

0.75587291 -0.10544452 -0.10544452 0.030

0.96404747

0.88008018

0.85527696 0.056644991 0.056644991 0.034

0.97794381

0.88516064

0.87470602 -0.050092842 -0.050092842 0.035

1.0253905

0.93095965

0.75200858 0.037125754 0.037125754 0.025

1.0245426

0.93161408

0.80879344 -0.070376687 -0.070376687 -0.05

1.0151945

0.91691219

0.72434322

1.0290711

0.92399544

0.88096738 -0.061457121 -0.061457121 -0.032

1.0278145

0.92959804

0.88101982

0.98678833

0.90202074

0.89591503 -0.031959176 -0.031959176 -0.018

0.21108508

0.21108508 0.028

0.85683028 -0.063316313 -0.063316313 0.068

0.10076144

-0.0574128

0.05858873

-0.0521484

0.10076144 0.056

-0.0574128 0.028

0.05858873

0.04

0.10

-0.0521484 -0.046

576000
464063
577000
875312
578000
444548
579000
396354
580000
766311
581000
748119
582000
6899305
583000
.067150761
584000
6399408
585000
636359
586000
840891
587000
102142
588000
506966
589000
877512
590000
243591
591000
337157
592000
626316
593000
165235
594000
258816
595000
23552534
596000
038241
597000
9112044
598000
461195
599000
003195
600000
528724
601000
778259
602000
587237
603000
803905
604000
416972
605000
07024726

1.0205845

0.9207345

0.75320168 0.070995924 0.070995924 0.012

0.98289607

0.8839628

0.70857201

0.995698

0.91862379

0.77993085 0.017081229 0.017081229 0.046

1.0061072

0.91831272

0.69759832 -0.041243937 -0.041243937 -0.040

1.0259738

0.93906559

0.8854738 0.033006511 0.033006511 0.015

1.0319747

0.95433809

0.91716631 -0.056509125 -0.056509125 -0.010

0.96490925

0.88826861

0.71135308 -0.17478377 -0.17478377 -0.009

1.0165309

0.93511846

0.75986035 -0.00012286849 -0.00012286849 -0

0.96786709

0.89015538

0.866596 -0.081266962 -0.081266962 -0.009

0.99533685

0.90862041

0.57059257 0.048246023 0.048246023 0.032

1.0015817

0.90707026

0.91839083 0.066939525 0.066939525 0.0029

1.0293657

0.9386846

0.94802576

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1454000
209703
1455000
131869
1456000
333957
1457000
953401
1458000
320875
1459000
717846
1460000
335162
1461000
098913
1462000
394401
1463000
928257
1464000
268523
1465000
312648
1466000
079394
1467000
729244
1468000
489217
1469000
496708
1470000
994043
1471000
629095
1472000
886035
1473000
015317
1474000
767192
1475000
312865

0.98633784

1.1282326

1.0625532 -0.040059085 -0.040059085 -0.007

1.0324291

1.1868148

0.7981552 0.014719675 0.014719675 -0.037

0.9883458

1.1378124

0.83878759 0.086467486 0.086467486 -0.088

0.99013601

1.1418419

0.77481312 -0.0063289377 -0.0063289377 0.0

1.0181838

1.1748292

1.0588117

0.98786651

1.1460892

1.0158717 0.059134515 0.059134515 0.047

0.97520381

1.1388914

1.0392454

0.08747492

0.08747492 0.011

0.96372858

1.1176376

0.77340074

0.11126084

0.11126084 -0.009

0.96124732

1.115309

0.83703266

0.11565936

0.11565936

1.0279816

1.1853256

1.0176293 -0.059324514 -0.059324514 0.0050

0.98670028

1.1278915

0.90436037 -0.14824896 -0.14824896 0.032

0.98468164

1.1364481

1.0538115 0.023845781 0.023845781 0.012

0.97557297

1.1240274

0.93176015 -0.008207202 -0.008207202 -0.074

0.9973603

1.1591954

0.97871243

1.1311962

0.90883713 0.028696773 0.028696773 -0.034

0.94823936

1.0939903

0.90499572 0.048006108 0.048006108

1.0558845

1.2003064

1.1423944 -0.010519641 -0.010519641 -0.097

0.97853232

1.1299346

1.0072658 -0.17467113 -0.17467113 -0.02

0.97134568

1.1143606

0.86605384 -0.10711749 -0.10711749 -0.11

1.0282604

1.176158

1.0423112 -0.035164318 -0.035164318 -0.045

1.0229772

1.1667567

1.1120863 0.062744326 0.062744326 -0.053

1.0466989

1.1939148

1.2246077 0.046132942 0.046132942 -0.064

1.0074932

1.1481001

1.0012575

1.1567751

1.0143227 -0.093447402 -0.093447402 0.0021

1.0060683

1.1412403

0.91763684 0.083709371 0.083709371 -0.095

0.955815

1.1103446

0.87395485 -0.03771918 -0.03771918 -0.12

0.97976198

1.1377382

1.1061264 -0.093336129 -0.093336129 -0.025

0.97973082

1.1485465

1.1653074 0.027624536 0.027624536 -0.071

0.97109915

1.1228439

0.97284683 0.045442833 0.045442833 -0.031

1.0003809

1.1432242

0.91624685 -0.068059041 -0.068059041 -0.076

1.1856101

0.01718159

0.19743566

0.01718159 -0.032

0.10

0.19743566 -0.062

1.163126 0.030838856 0.030838856

0.02

-0.0

1476000
038733
1477000
555768
1478000
488278
1479000
160724
1480000
973608
1481000
932133
1482000
401117
1483000
9146112
1484000
8194525
1485000
918527
1486000
047518
1487000
047719
1488000
627573
1489000
098816
1490000
458741
1491000
061195
1492000
9375757
1493000
643275
1494000
235217
1495000
630224
1496000
419051
1497000
190024
1498000
988666
1499000
317101
1500000
296946

0.98038115

1.1163788

1.2099316

0.15620655

1.0708973

1.2097422

0.89108143 -0.022614403 -0.022614403 0.038

0.98176273

1.1122307

0.83833748 -0.018142885 -0.018142885 -0.050

0.9663664

1.1199398

1.0263461

0.24122875

0.24122875 -0.043

1.0112065

1.1547779

1.01823

0.05959366

0.05959366 -0.019

0.97615369

1.1162841

0.87460279 -0.024477251 -0.024477251 -0.052

0.98597363

1.1317826

0.93208813 -0.058325475 -0.058325475 0.034

1.0153453

1.1649118

1.2706792 -0.16284908 -0.16284908 -0.006

1.0696033

1.2132983

1.1154955

1.0069922

1.1727384

1.0928119 -0.026041599 -0.026041599 -0.055

0.97359094

1.1304133

1.1436197 -0.19694354 -0.19694354 -0.075

1.0277364

1.1830355

0.66607598

0.94023737

1.0961443

0.87618768 0.053040498 0.053040498 -0.052

0.95954201

1.1084855

0.9591705 0.057606081 0.057606081 0.051

0.96819132

1.1097828

1.34486 0.035394345 0.035394345 -0.063

1.0218081

1.1541627

0.9361574 0.096234151 0.096234151 -0.052

1.0252205

1.1580475

1.0558492 -0.046394009 -0.046394009 -0.002

0.99815352

1.1440333

0.75590593 -0.076476983 -0.076476983 -0.040

1.0255029

1.1849187

1.0887224 0.036208439 0.036208439 0.024

1.0383757

1.1967854

0.8958433 -0.025880399 -0.025880399 -0.020

0.9460423

1.112703

0.86873989 -0.039568963 -0.039568963 -0.072

0.95897475

1.1071723

0.88027301 -0.052415665 -0.052415665 -0.13

0.98000628

1.1297842

0.96182402

0.96956546

1.1039216

1.3434209 -0.01035307 -0.01035307 -0.031

1.0118365

1.1610397

1.185964 -0.02828313 -0.02828313 -0.05

-0.1902056

0.15620655 -0.027

-0.1902056 -0.006

0.0598383

-0.2318103

0.0598383 -0.011

-0.2318103 0.023

Loop time of 286.809 on 1 procs for 1000000 steps with 800 atoms
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------Pair
| 111.88
| 111.88
| 111.88
| 0.0 | 39.01
Neigh | 42.904
| 42.904
| 42.904
| 0.0 | 14.96
Comm
| 26.448
| 26.448
| 26.448
| -1.$ | 9.22

Output | 23.465
Modify | 72.311
Other |
Nlocal:
Histogram:
Nghost:
Histogram:
Neighs:
Histogram:

| 23.465
| 72.311
| 9.801

| 23.465
| 72.311
|

|
|
|

0.0 | 8.18
0.0 | 25.21
| 3.42

800 ave 800 max 800 min

1 0 0 0 0 0 0 0 0 0
250 ave 250 max 250 min
1 0 0 0 0 0 0 0 0 0
5597 ave 5597 max 5597 min
1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5597

Ave neighs/atom = 6.99625
Neighbor list builds = 149676
Dangerous builds = 0
# data gathering run
variable
fix

visc equal -pxy #/(v_srate/ly)

vave all ave/time 10 100 1000 v_visc ave running start 16000

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
#dump
#dump
#dump_modify

1 all custom 50 dump.nemd.2d id type x y z vx

m1 all movie 100 movie_nemd3.avi type type size 640 480
2 all image 50 image.*.jpg vx type zoom 1.2 adiam 1.2
2 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red

run
500000
Memory usage per processor = 2.69142 Mbytes
Step Temp Press Pxy visc vave
1500000
1.0118365
1.1860238 -0.028924548
1501000 0.95279722 0.99216978 0.050128589
1502000
0.9582586 0.99732655 -0.16928627
1503000 0.98863424
1.0163382 -0.25425998
1504000
1.0387522
1.0334888 -0.11919446
1505000 0.94774399 0.81056222 0.0013501852
1506000 0.97701908 0.91064861 -0.10007058
1507000
1.1000704 0.91856569 0.0067095404
1508000 0.92868159 0.90320318 0.0076575529
1509000 0.96576861
1.0235518 0.0027702701
1510000 0.99292513
1.2241932 -0.053531806
1511000 0.96057268
1.2241633 -0.044715537
1512000 0.96265966
1.1082553 -0.17696407
1513000
1.012436
1.0530707 -0.066585383
1514000 0.96298542 0.97350864 0.014129207
1515000 0.96170911 0.97714808 -0.079001117
1516000 0.99032686 0.97771449 -0.14111736
1517000
1.0197461
1.306431 -0.043993736
1518000 0.95247655
1.1582197 -0.068331894
1519000
1.0394809
1.058141 0.023865853
1520000 0.95168079 0.72826845 -0.032612129
1521000 0.97638688 0.93326621 -0.12048412

0.028924548
-0.050128589
0.16928627
0.25425998
0.11919446
-0.0013501852
0.10007058
-0.0067095404
-0.0076575529
-0.0027702701
0.053531806
0.044715537
0.17696407
0.066585383
-0.014129207
0.079001117
0.14111736
0.043993736
0.068331894
-0.023865853
0.032612129
0.12048412

0
0.030386986
0.028604972
0.034759791
0.035235077
0.033802357
0.030384012
0.034735279
0.033548297
0.033942061
0.033268323
0.036415747
0.03538077
0.033169327
0.035033086
0.037857036
0.037782051
0.036707601
0.039943874
0.038545901
0.038451807
0.038339484

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1.0000504
1.0337617
0.93478967
0.99216859
1.0199254
1.0163844
1.0001238
0.98911673
1.0018875
1.0043234
1.0410344
1.0393503
1.0041099
1.052258
0.99816757
1.0104268
1.0138218
0.95365062
1.0013756
0.99872312
0.97042836
0.96700125
1.057354
1.0200258
1.0614083
0.9812949
0.94085991
1.0500853
1.0152553
0.99358459
1.0452012
0.95063404
1.0434153
1.0128268
0.99020967
0.99702159
0.9793031
1.0008812
0.96930362
0.99204937
1.0020583
1.0004225

0.87716698
0.88809358
0.82863359
1.027223
1.0780265
1.08411
0.85720754
1.1201714
0.82587516
1.009459
1.1554762
1.1919365
0.79234109
1.0074625
0.87296455
1.0482848
1.066586
0.96430303
1.0927497
1.0461553
1.0171036
0.85742194
0.98923252
0.92750535
1.0579245
0.87767329
0.89928781
0.91048381
1.0743638
1.1526865
1.0136313
0.86063753
0.98627557
0.98710354
1.0192122
1.0310995
0.88933068
1.1684242
0.77198139
0.91928313
1.1424805
0.98976948
0.99572777
1.3831158
0.88100202
1.2427252
0.99962485
0.78536669
0.75133527
0.9265421
0.92412274
1.1673946
1.1309769
1.037407
1.0074282
0.82092226
0.79048024
0.94612603
0.83496769
0.97449108

-0.00088640035 0.00088640035 0.039228107

0.1033819 -0.1033819 0.039155105
0.04781999 -0.04781999 0.03792676
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0.10360033 -0.10360033 0.037442445
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0.13037053 -0.13037053 0.036544834
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0.082663103 -0.082663103 0.034999854
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0.11689012 -0.11689012 0.03523274
0.12839629 -0.12839629 0.035602738
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0.017638399 -0.017638399 0.036174029
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0.021896483 -0.021896483 0.03594785
0.080531392 -0.080531392 0.035830623
-0.14640059 0.14640059 0.035813924
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0.035812
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-0.094443201 0.094443201 0.035662737
-0.054735828 0.054735828 0.035575574
-0.092873835 0.092873835 0.035285586

1582000
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0.99275235
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1.0333026
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0.9707638
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Loop time of 133.071 on 1 procs for 500000 steps with 800 atoms
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------Pair
| 55.31
| 55.31
| 55.31
| -1.$ | 41.56
Neigh | 22.36
| 22.36
| 22.36
| 0.0 | 16.80
Comm
| 13.686
| 13.686
| 13.686
| 0.0 | 10.28
Output | 0.134
| 0.134
| 0.134
| -1.$ | 0.10
Modify | 36.557
| 36.557
| 36.557
| -1.$ | 27.47
Other |
| 5.025
|
|
| 3.78
Nlocal:
Histogram:
Nghost:
Histogram:
Neighs:
Histogram:

800 ave 800 max 800 min

1 0 0 0 0 0 0 0 0 0
276 ave 276 max 276 min
1 0 0 0 0 0 0 0 0 0
5622 ave 5622 max 5622 min
1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5622

Ave neighs/atom = 7.0275
Neighbor list builds = 77905
Dangerous builds = 0