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Merge pull request #671 from danicholson/user-uef

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USER-UEF package for extensional flow
This commit is contained in:
Steve Plimpton
2017-10-18 13:38:56 -06:00
committed by GitHub
parent 35f2cfa0bf 0f5d7dcc0f
commit e93f8f8889
39 changed files with 5935 additions and 2 deletions
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This directory contains two short example scripts for the USER-UEF
package.
nvt_uniaxial:
A simulation of a WCA fluid under constant volume uniaxial strain
with stretching in the z direction, compression in the x and y
directions.The xx, yy and zz components of the pressure tensor are
written to the log file. The simulation conditions are the same
used in the paper by Thomas Hunt [http://arxiv.org/abs/1310.3905]
and should yield an zz pressure near 5 and xx/yy pressures near 10.
npt_biaxial:
A simulation of a WCA fluid under stress-controlled biaxial strain
with stretching in the x and y directions, compression in the z
direction. The zz stress is controlled using the ext keyword in fix
npt/uef. The xx yy and zz components of the pressure tensor are
written to the log file. The simulations conditions should yield
xx/yy pressures near 5 and zz pressure near 10

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# biaxial NPT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
# these commads show the different methods that may be used to impose
# a constant stress through isotropic or anisotropic coupling
fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000

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LAMMPS (22 Sep 2017)
# biaxial NPT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
# these commads show the different methods that may be used to impose
# a constant stress through isotropic or anisotropic coupling
fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3]
0 6.3937851 7.0436438 6.4461087
50 7.9020345 7.303289 14.733929
100 8.3214325 8.385843 13.166247
150 5.7168419 5.6083988 9.7224198
200 3.8875348 4.0840705 7.9912973
250 4.2933724 4.2410519 7.7200953
300 4.5452314 4.2434949 8.6709832
350 5.446489 5.6166962 11.300536
400 6.0682558 5.7787878 12.106852
450 5.3884296 5.5066688 9.9100012
500 4.8046418 4.7115986 9.9769201
550 4.9043933 4.6240966 9.319336
600 4.6843238 4.9571246 9.5325487
650 5.1952989 5.195648 9.6187047
700 5.4163364 5.2938289 10.136655
750 5.6723178 5.0670261 11.415221
800 5.9379901 5.6402916 10.815209
850 5.0695389 5.3021432 10.742859
900 4.6498962 4.7111912 9.8453523
950 4.4811641 5.170132 9.421765
1000 4.7501483 4.2420772 9.3510803
1050 4.5973379 5.2046799 9.8632975
1100 4.7879562 4.9051316 9.8658626
1150 5.0528771 5.5048545 10.110913
1200 4.9926563 5.2482081 9.9610863
1250 4.8476232 4.8498859 9.5752989
1300 5.2932038 5.0594534 10.869545
1350 5.4720421 5.0830442 10.69386
1400 4.8175566 4.9863651 10.041898
1450 4.6307145 4.5615459 9.231299
1500 5.0296259 4.5433558 8.7180513
1550 4.8708444 5.1601014 10.256791
1600 5.5098593 5.316773 10.224386
1650 5.5055907 5.0516814 10.272037
1700 4.6965552 5.2436628 9.8272905
1750 5.0212307 4.740601 8.9738802
1800 4.7756351 5.199734 9.9929449
1850 4.7107092 5.177203 10.580427
1900 5.0935608 4.5286844 9.3036832
1950 4.8035855 4.894359 9.4423987
2000 4.5643937 4.7480477 9.4384251
2050 4.9314701 4.990414 10.151815
2100 5.9828824 5.8188026 12.262691
2150 5.5337303 5.4598468 10.136112
2200 4.892172 4.8699674 9.1629905
2250 4.5680591 4.5740533 9.5633545
2300 5.0023535 4.3948659 8.9645774
2350 5.2533056 4.9803884 10.255653
2400 5.3330196 5.3888322 10.021617
2450 5.2095527 4.8765336 10.135381
2500 5.221153 5.2974568 10.2493
2550 5.385331 5.0801192 10.490479
2600 5.3274988 5.0253548 10.147587
2650 4.718677 5.2710337 9.7549521
2700 4.5811521 4.6083971 8.1923164
2750 4.4743752 4.3319737 8.8690805
2800 5.0215013 5.2262961 9.8627954
2850 6.1005107 5.5994942 11.170661
2900 5.9673524 5.362124 10.401699
2950 5.5400849 5.7523993 10.292536
3000 4.9202636 5.1210431 10.125839
3050 4.5286487 5.3586164 9.8634322
3100 4.5719961 5.1615414 9.8027972
3150 5.4091919 4.8581943 9.96938
3200 5.522125 5.3564838 9.7638407
3250 4.9019062 5.2514758 9.2993079
3300 5.2375918 5.1439012 9.4313575
3350 4.750235 4.8692016 10.54193
3400 5.5793211 5.4184157 11.021389
3450 4.9022614 5.3166498 9.4629659
3500 4.6348617 4.4650979 9.0665548
3550 4.7922405 4.8961269 10.255446
3600 4.8914457 5.1158894 9.4736084
3650 5.062771 4.6725475 10.263484
3700 5.4842823 5.7793971 10.342915
3750 5.3136012 5.063065 10.398307
3800 4.9372149 4.9270414 9.5304748
3850 5.2144752 5.1716455 9.7575725
3900 5.0892665 5.1697057 9.918052
3950 5.1124507 5.354702 9.791366
4000 5.1255084 5.1143653 10.913101
4050 5.1891698 4.9913681 9.6871728
4100 4.7663368 4.2435014 8.3815668
4150 4.8060033 4.3415868 9.6553386
4200 4.8548303 4.8006768 9.5995801
4250 5.0976366 5.2683175 10.386444
4300 5.8921937 5.5134696 10.788143
4350 5.8323871 5.5255869 11.199128
4400 5.2464655 5.0005905 10.311055
4450 4.9264849 5.2499854 10.26702
4500 4.4431895 4.536981 8.7489096
4550 4.5180914 4.2080277 8.6525529
4600 5.1782188 5.1224059 10.683341
4650 5.4156233 4.8714464 10.473939
4700 5.3107669 5.224614 10.569391
4750 4.9538022 5.2509475 10.288918
4800 4.6976945 4.8107142 9.8299772
4850 5.1227936 5.0737571 10.440452
4900 4.7580514 4.6375995 9.1971008
4950 5.0647601 4.6470735 9.583131
5000 5.196231 5.7531491 10.409807
5050 5.6691323 5.7163652 12.335701
5100 5.3603738 5.4887106 10.961712
5150 4.455028 4.6494465 9.8096968
5200 4.7596912 4.4804896 9.3762885
5250 5.3144927 5.0113772 9.553101
5300 5.3445266 4.8262035 9.1220802
5350 5.1540657 5.5982676 10.765178
5400 5.1773418 5.2684381 10.452351
5450 4.8946859 5.3283747 9.8015564
5500 5.2009608 4.7183522 9.4558009
5550 5.4158589 5.5005458 10.539505
5600 4.7196831 5.4181991 9.6439249
5650 4.8333571 4.8601728 8.9350189
5700 5.4395698 4.9730096 10.669681
5750 5.2947443 5.6973259 10.020539
5800 5.4391993 5.5255143 10.264969
5850 4.9921388 5.2643827 10.217028
5900 5.0048643 4.7952641 8.9718929
5950 5.1843818 4.5987295 9.6858944
6000 5.0343993 4.946933 9.7436708
6050 4.6202714 5.3502658 10.752915
6100 5.6914422 5.3621964 10.281827
6150 5.1928763 5.9652686 10.923881
6200 5.0030409 5.2013891 10.056308
6250 4.9699876 5.2363753 9.9964211
6300 4.9129606 4.4558458 9.0419952
6350 4.6623958 4.4078264 8.528649
6400 4.9811441 5.1183207 10.261751
6450 5.3644017 5.5153937 10.401295
6500 5.6674981 5.7427566 11.928777
6550 5.1622364 5.3212928 10.067198
6600 4.5954278 5.1645397 10.16724
6650 4.9192712 5.0413326 9.95656
6700 4.6179845 4.5656214 9.3798952
6750 4.7287495 4.5071148 8.7890116
6800 4.8600442 4.8083512 10.245595
6850 5.0515531 5.1609272 10.553855
6900 5.1159742 5.1359869 10.594699
6950 4.8908884 5.0592418 9.5698704
7000 4.7654136 4.7530776 8.9439321
7050 4.779293 4.7534957 9.7244349
7100 5.2265831 5.6869073 10.32717
7150 5.4019177 5.15174 10.457567
7200 4.9817102 5.0596098 10.337574
7250 5.1836654 5.6065238 10.723108
7300 4.2916569 4.457143 8.5419099
7350 4.3906104 4.5439294 9.0805415
7400 4.998572 5.3386063 10.491418
7450 5.1109022 5.0506801 10.636116
7500 5.0248381 5.019932 10.217023
7550 5.0109265 5.1438717 9.9032426
7600 4.6628614 4.6204146 8.9459669
7650 4.8930717 5.0650009 10.049331
7700 4.9373454 5.6265835 10.210644
7750 5.5001067 5.3133253 10.667995
7800 5.0816102 5.0125753 10.591986
7850 4.9638046 5.1969015 9.9728333
7900 4.8438207 4.9217213 8.9978809
7950 4.7318805 4.6248537 8.6806596
8000 5.2808543 5.2892613 10.932535
8050 5.9609722 5.87087 10.47602
8100 5.2190231 5.6693244 11.244536
8150 5.3481127 5.2849903 10.222845
8200 4.7833053 4.7404657 9.2034474
8250 4.5461994 4.510467 10.294452
8300 4.6025175 4.8332817 8.7967546
8350 5.0389897 5.6642908 10.243402
8400 4.8414338 4.8925143 9.3653631
8450 5.5087429 4.7830361 10.831666
8500 5.2678146 5.1697789 9.9105782
8550 5.1211843 4.9097801 9.4165956
8600 5.8239149 5.0821022 10.803261
8650 5.3620154 5.5831747 11.16202
8700 5.1625813 4.8791404 10.537681
8750 4.5622461 5.0157549 10.013227
8800 4.4051517 5.0224553 9.6364273
8850 4.1711629 4.635617 8.5470244
8900 4.7049907 5.2458435 10.100728
8950 4.8568883 5.2360772 9.2306469
9000 5.0091899 5.2203574 10.718541
9050 5.1037824 4.9022451 10.24271
9100 5.0789015 4.9331454 9.173614
9150 5.3865455 5.3427553 11.40199
9200 5.5089482 5.9423232 10.976063
9250 5.1353552 5.0650262 10.040607
9300 4.6761948 4.9155175 9.6413722
9350 4.4780834 4.3934708 8.7049819
9400 4.2561799 4.7906324 9.046134
9450 5.6162819 5.2881846 9.9040868
9500 5.7554547 5.6111262 10.23849
9550 5.4230462 5.5656045 10.908006
9600 5.5045685 4.9818892 9.8929535
9650 5.0541481 5.0183351 9.5226021
9700 4.9712829 5.2395398 9.9996693
9750 5.0960017 5.4419775 10.914719
9800 5.0790688 5.6378474 10.00789
9850 4.9661747 5.114502 9.4585052
9900 5.0133498 4.7456254 9.4572653
9950 5.3318846 4.6643122 10.096292
10000 5.2227687 4.8924305 9.5894615
Loop time of 4.78247 on 1 procs for 10000 steps with 500 atoms
Performance: 903298.340 tau/day, 2090.968 timesteps/s
99.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.73894 | 0.73894 | 0.73894 | 0.0 | 15.45
Neigh | 2.9092 | 2.9092 | 2.9092 | 0.0 | 60.83
Comm | 0.32306 | 0.32306 | 0.32306 | 0.0 | 6.76
Output | 0.003392 | 0.003392 | 0.003392 | 0.0 | 0.07
Modify | 0.6959 | 0.6959 | 0.6959 | 0.0 | 14.55
Other | | 0.112 | | | 2.34
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 905 ave 905 max 905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3340 ave 3340 max 3340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3340
Ave neighs/atom = 6.68
Neighbor list builds = 4580
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

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LAMMPS (22 Sep 2017)
# biaxial NPT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
# these commads show the different methods that may be used to impose
# a constant stress through isotropic or anisotropic coupling
fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3]
0 6.3937851 7.0436438 6.4461087
50 7.9020345 7.303289 14.733929
100 8.3214325 8.385843 13.166247
150 5.7168419 5.6083988 9.7224198
200 3.8875348 4.0840705 7.9912973
250 4.2933724 4.2410519 7.7200953
300 4.5452314 4.2434949 8.6709832
350 5.446489 5.6166962 11.300536
400 6.0682558 5.7787878 12.106852
450 5.3884296 5.5066688 9.9100012
500 4.8046418 4.7115986 9.9769201
550 4.9043933 4.6240966 9.319336
600 4.6843238 4.9571246 9.5325487
650 5.1952989 5.195648 9.6187047
700 5.4163364 5.2938289 10.136655
750 5.6723178 5.0670261 11.415221
800 5.9379901 5.6402916 10.815209
850 5.0695389 5.3021432 10.742859
900 4.6498961 4.7111912 9.8453524
950 4.4811637 5.1701321 9.4217645
1000 4.750149 4.2420768 9.3510788
1050 4.5973376 5.2046787 9.8633025
1100 4.7879517 4.9051339 9.8658578
1150 5.0528775 5.5048671 10.110905
1200 4.9926841 5.2482049 9.9610519
1250 4.8475836 4.8499116 9.5753651
1300 5.2930219 5.0593566 10.869335
1350 5.4722342 5.0830411 10.693439
1400 4.8165803 4.9851498 10.04213
1450 4.6276458 4.5642988 9.2306141
1500 5.0196773 4.5470773 8.7204145
1550 4.878246 5.1583406 10.263895
1600 5.4921049 5.3126759 10.274755
1650 5.4363266 5.1708866 9.9880665
1700 4.9186005 5.2841155 9.5911223
1750 4.9105668 4.7112031 8.9221295
1800 4.9833291 4.886821 9.6573393
1850 5.0729703 4.8331712 10.094971
1900 5.7220173 5.9330299 10.580261
1950 5.3176022 5.7140521 11.11604
2000 5.3247727 5.5172893 10.622834
2050 5.2055235 4.8768078 9.9819356
2100 4.4604981 4.1427844 7.8106592
2150 4.4406592 4.8264893 9.6662695
2200 5.2350836 5.1039145 10.36006
2250 5.3777857 5.3274609 11.357157
2300 5.4888334 5.9555482 10.76346
2350 4.6122564 4.7356468 9.0833059
2400 4.6670237 4.4895588 9.0619648
2450 4.2201177 4.2558397 9.4898835
2500 5.452448 5.4336384 10.50224
2550 5.012581 5.316158 10.324517
2600 5.0880279 5.1264772 10.085103
2650 4.8885834 5.2368982 9.6002032
2700 5.1549266 5.3419678 11.335447
2750 5.497105 5.3643445 9.9990393
2800 4.8826744 4.9875712 10.125435
2850 4.8617121 5.1282348 9.5629401
2900 4.7883446 4.6187804 9.0562496
2950 4.7656266 5.1293592 10.693811
3000 5.2676745 5.110172 9.3512146
3050 4.5749222 4.8413907 10.311305
3100 5.0794819 5.265009 9.1598496
3150 5.2078869 5.1879882 10.412548
3200 5.0187616 4.6226213 9.7266174
3250 5.1541897 4.5157063 9.8355764
3300 5.0721396 5.3545282 10.174356
3350 5.3984495 5.3222207 10.008886
3400 5.1263226 5.1189192 10.361534
3450 5.1251845 4.8312752 9.6546597
3500 5.1133696 5.2646289 10.320765
3550 4.9884235 5.3861707 9.1944042
3600 5.196909 5.203186 10.085965
3650 5.4717592 5.2205442 10.251283
3700 5.4429771 5.3027898 11.385714
3750 5.5688484 5.5980199 10.558193
3800 4.5239453 4.7021545 8.952588
3850 4.6438079 4.6409958 9.3890154
3900 5.1108473 4.8787691 10.665694
3950 5.6398426 5.4386578 10.668189
4000 5.063697 4.9663173 10.513266
4050 4.8770847 4.4603573 9.8101845
4100 4.3950768 4.3579384 8.3402845
4150 4.3355402 5.0429352 10.323111
4200 4.7688478 5.051487 9.0632339
4250 4.9879366 5.3367146 10.409554
4300 5.4578199 5.4889206 10.418789
4350 5.6598068 5.4538572 10.842349
4400 5.3705312 5.3796871 10.430547
4450 4.663804 5.058851 9.2705923
4500 4.3439039 4.3523422 8.1747925
4550 4.5414802 4.3750772 9.2702452
4600 4.9216199 5.2897069 10.747727
4650 5.5154852 5.9628437 10.5168
4700 5.45199 5.382787 10.654544
4750 4.7525419 5.4701385 9.3189378
4800 5.3696365 4.6134207 9.4455676
4850 5.2444123 5.035993 9.4148435
4900 5.6006507 4.8536828 10.283579
4950 5.155711 4.978634 10.58973
5000 5.0854607 4.9853307 9.2414296
5050 5.1098462 4.7349164 9.8739001
5100 5.1989395 5.0217416 9.8780949
5150 5.612116 5.2165007 10.338464
5200 5.0571356 5.3109846 10.685262
5250 5.4832657 5.0371665 8.9420853
5300 4.5312549 4.9629392 8.2478064
5350 5.1617038 5.0533699 10.452218
5400 5.7873394 5.6776926 11.926526
5450 5.7002516 5.243239 10.940265
5500 4.7896799 4.898544 10.163856
5550 4.9155627 4.9567495 9.4445476
5600 4.2447343 4.5045912 8.7732992
5650 5.070197 4.7343938 9.9908239
5700 4.9609446 5.0901934 10.812786
5750 5.4001631 5.5552888 10.085896
5800 5.4209837 4.7153245 9.6865245
5850 4.9801041 5.180338 9.8930439
5900 5.3423595 5.2341361 10.294159
5950 5.683047 5.6830131 10.24313
6000 5.0618789 5.4533644 10.713412
6050 5.4034888 4.6341621 10.031976
6100 5.1934299 4.7525347 9.1287151
6150 5.0092398 4.806931 10.024305
6200 5.3046516 5.3083532 9.6396223
6250 5.2824046 4.7957557 10.305279
6300 5.3007029 5.0071874 11.175322
6350 5.1128883 4.990408 9.3439118
6400 5.0543602 4.9971378 9.8259954
6450 4.8843692 4.9116343 10.08132
6500 4.5966453 4.8042861 9.160272
6550 4.8510961 4.7096646 9.8009968
6600 5.658307 5.2330511 10.739519
6650 5.2374409 5.3241249 10.291779
6700 4.9006975 5.0036186 9.9872029
6750 5.2209104 5.1826025 9.5671875
6800 4.5238727 4.3070529 8.6072303
6850 4.2617247 4.7551571 9.7302077
6900 5.6499354 4.8714257 10.723511
6950 5.6881769 5.1800721 10.18134
7000 5.588834 5.0104896 10.304105
7050 4.9404045 4.8589121 9.7096741
7100 5.2208179 4.9339808 9.7737491
7150 5.4507842 5.046485 10.734783
7200 4.9737171 5.5760486 9.1627431
7250 4.5967409 4.750471 9.315832
7300 5.5147308 5.3202861 10.542679
7350 5.7730418 5.5363574 10.384376
7400 4.9879586 5.2837443 9.4485798
7450 5.1862431 4.8357842 10.017598
7500 5.4528245 5.1864957 10.941774
7550 5.4202434 5.1089468 10.128264
7600 4.8063537 4.8723653 9.0364984
7650 4.3144701 4.6148377 9.4939315
7700 4.9033831 5.5327473 9.9054613
7750 5.0693093 5.0768222 10.473081
7800 5.0591805 5.6009473 10.006225
7850 5.15269 5.468248 10.404619
7900 5.1971759 5.0615117 9.9614488
7950 4.9771238 4.886213 9.4730722
8000 4.7731123 5.1111433 9.9550597
8050 5.1655183 5.4432364 9.6649669
8100 5.4597006 5.4026039 11.631184
8150 5.3229643 5.4394219 9.9830611
8200 4.5420712 4.9359646 9.0121988
8250 4.5455108 4.3883996 10.304568
8300 5.219721 5.1571958 10.305462
8350 4.7291561 4.7391636 9.0768372
8400 5.3262934 5.8221591 11.065466
8450 4.7583026 5.2282086 10.291955
8500 4.9174536 4.5701979 10.140444
8550 4.459922 4.8293188 9.4438719
8600 4.7962584 4.5811071 9.5158666
8650 4.6097275 4.431952 9.4350505
8700 5.166554 5.2000584 11.162202
8750 5.2353596 5.1668944 10.829751
8800 5.3150111 4.9983333 9.8402224
8850 4.9571197 4.9196589 9.4880549
8900 4.902223 4.7539187 10.002425
8950 4.9531983 5.0517321 9.7838444
9000 5.4003802 4.9900303 10.550808
9050 4.9254643 5.0678701 10.24321
9100 4.9902263 4.9056928 9.0326566
9150 5.1003677 5.1555374 10.049056
9200 5.2358131 5.5834504 10.354698
9250 5.5781649 5.1188429 10.361369
9300 5.2100192 5.0737267 10.074694
9350 5.1462976 4.8010759 9.0279769
9400 5.0177693 5.4890092 10.03612
9450 5.2507957 5.541141 10.639854
9500 5.836784 4.9498236 10.288015
9550 5.4698183 5.8761209 10.979924
9600 5.0534023 5.0043428 10.436057
9650 4.3619773 4.5413125 9.047513
9700 4.3777508 4.7902251 8.9501908
9750 4.6851974 4.3152085 8.825764
9800 5.7312665 4.850913 10.247637
9850 6.2290614 5.5480801 10.934907
9900 6.0316892 6.1098926 11.562223
9950 5.6370814 5.3933342 11.148805
10000 4.6429923 5.0853156 9.4267693
Loop time of 3.06414 on 4 procs for 10000 steps with 500 atoms
Performance: 1409858.531 tau/day, 3263.561 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.27954 | 0.30916 | 0.3866 | 8.1 | 10.09
Neigh | 1.0657 | 1.129 | 1.2853 | 8.5 | 36.85
Comm | 0.56334 | 0.80526 | 0.89816 | 15.6 | 26.28
Output | 0.0032749 | 0.0041527 | 0.006541 | 2.1 | 0.14
Modify | 0.6522 | 0.67016 | 0.69843 | 2.1 | 21.87
Other | | 0.1464 | | | 4.78
Nlocal: 125 ave 130 max 122 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 459.75 ave 470 max 448 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 837 ave 867 max 811 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3348
Ave neighs/atom = 6.696
Neighbor list builds = 4589
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

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# uniaxial NVT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000

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LAMMPS (22 Sep 2017)
# uniaxial NVT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3]
0 6.3937851 7.0436438 6.4461087
50 10.369902 10.999889 6.5437384
100 12.411384 13.145871 7.8892802
150 12.88182 12.114068 7.5155182
200 10.375571 10.979773 6.5624056
250 10.158901 10.251273 5.4525068
300 10.011314 9.8371382 5.4031393
350 9.4890008 9.7992108 5.054963
400 9.1715116 9.2647886 4.9600208
450 9.8495961 9.3353483 4.986786
500 9.5903809 8.576173 4.8252116
550 8.8057509 9.7152078 4.9089022
600 8.9743682 10.031277 4.8924072
650 10.233852 9.3059527 5.1977058
700 9.2361906 9.6439971 5.0923763
750 10.449751 9.5911465 5.2548714
800 9.8366857 9.9873885 4.9456956
850 10.266351 9.9620134 5.0602713
900 9.6325813 9.3910946 5.1466624
950 9.1911919 9.1519006 4.8275345
1000 9.2871712 9.8508501 5.2674099
1050 9.7052035 10.291793 5.160359
1100 9.9425552 10.361827 5.5520484
1150 10.377563 10.26588 5.5997436
1200 9.6368269 10.354413 5.4137873
1250 9.2071055 9.1706334 4.9800411
1300 9.7140516 8.7257777 4.8536943
1350 10.145983 9.8247797 4.8921813
1400 9.1998975 9.6935675 5.2269871
1450 9.4838136 8.9035726 4.6867121
1500 9.066389 9.811658 4.8875316
1550 10.007083 9.8946118 5.204609
1600 9.722137 9.9291588 5.326712
1650 9.7424614 9.6995966 5.3577819
1700 9.7185135 9.5922931 5.385856
1750 9.6368481 8.1414594 5.0046079
1800 9.8065782 9.6798036 4.92473
1850 9.0463737 10.024205 5.6495695
1900 9.0774484 10.527582 5.0363426
1950 9.1691461 10.049703 4.8517514
2000 9.7619602 10.049532 5.2088038
2050 9.9203348 9.8056395 5.7699852
2100 9.1455665 9.5864018 5.1410542
2150 8.8501135 9.7917307 5.141824
2200 9.1433685 9.8168548 5.1742441
2250 9.3248968 10.454532 5.5456356
2300 10.210505 9.361499 5.0935226
2350 9.5041186 9.598986 5.2451005
2400 8.968896 9.2811921 4.7799868
2450 9.8201159 10.133892 4.9981817
2500 9.4421084 9.7875766 5.4124809
2550 9.6410643 9.9148309 5.0603288
2600 9.3810676 9.5346849 5.3233836
2650 9.2340337 8.7233538 5.0361302
2700 9.405597 9.7848488 4.7537042
2750 9.9447412 9.2366502 4.9736459
2800 10.189443 9.452684 5.624362
2850 9.6680124 9.0941543 5.0101469
2900 8.4350889 9.1595018 4.7706866
2950 9.0056117 9.3498593 4.7655963
3000 9.4795416 9.7400747 5.4705868
3050 9.6605264 9.4558374 5.1240166
3100 9.681451 9.7966554 5.3174458
3150 9.7887528 9.7371194 4.9349103
3200 9.9720054 9.5592538 5.2306417
3250 10.185023 9.9436037 5.4127312
3300 9.9670676 9.6069307 5.026261
3350 9.0090411 9.5975249 4.8881019
3400 9.6535707 9.748683 4.9933873
3450 9.7774977 9.7570511 4.8512619
3500 9.7250053 10.36386 5.4057249
3550 9.567788 9.773413 5.3936671
3600 9.2094148 9.0211247 5.2328675
3650 9.3512098 9.73407 4.576624
3700 9.159074 9.2611591 5.2996448
3750 9.4772798 8.9792211 5.1007079
3800 9.3898357 9.1150609 5.2126508
3850 9.2466312 9.1460651 4.867472
3900 9.9316993 9.3061137 5.1219265
3950 9.2550913 9.780254 5.371885
4000 10.005356 9.7328972 5.2535791
4050 9.5228242 9.5134113 5.4181393
4100 9.576808 10.082425 5.1272491
4150 10.20265 9.6667058 5.529118
4200 9.9443671 10.09427 5.6163734
4250 9.4956875 9.9462818 5.0820085
4300 10.350144 10.003702 5.1621505
4350 10.119486 9.8691507 5.4913457
4400 9.4991604 10.516185 5.2512264
4450 9.0812854 9.2835603 5.1695714
4500 9.7538478 8.5298834 4.5954607
4550 9.8920394 9.3581299 5.202587
4600 9.2694921 9.3338291 5.201958
4650 10.925818 9.5062049 4.8694531
4700 11.020014 10.130224 5.582409
4750 9.5005142 9.3571561 5.456739
4800 9.6670147 9.6628702 5.0451252
4850 9.134147 9.1308788 4.7950594
4900 9.7466206 8.6171443 4.8716275
4950 9.0397505 9.1996036 5.2010502
5000 9.6898652 9.8914655 5.3959279
5050 10.06771 9.7523891 5.3690408
5100 10.000963 9.6279379 5.4077384
5150 9.8686159 10.179702 5.0686824
5200 9.8866247 9.725152 5.4350049
5250 9.2068346 10.214424 5.3187713
5300 9.713992 9.8069045 5.496359
5350 9.423852 9.364085 5.2144606
5400 9.4350241 9.5584633 5.0339001
5450 10.555124 10.784922 5.1938072
5500 9.4147344 10.33187 5.4360602
5550 9.8514653 9.6575827 5.4959779
5600 9.3138107 9.6592624 4.941387
5650 9.1224809 8.7112257 5.0435936
5700 8.8289158 10.749686 4.8916132
5750 9.7200279 10.030606 5.2033161
5800 9.8439873 9.6289015 5.5131934
5850 9.6257294 9.4128988 4.9196038
5900 9.7490214 9.5776313 5.0301815
5950 9.1430855 10.108944 5.1406243
6000 9.3358644 9.5633737 4.9787073
6050 9.4432774 8.9464304 5.1466052
6100 8.8878373 9.5048946 4.9190238
6150 9.6451898 9.2419823 5.0159841
6200 9.5042173 8.9414307 5.2634247
6250 9.0896505 9.7230651 5.3340322
6300 8.8100599 8.8781352 5.4117914
6350 9.3104601 9.0233294 5.3136432
6400 9.368101 9.6387362 4.7833216
6450 10.334343 9.8384149 5.3606204
6500 9.8824036 10.022627 6.0857086
6550 9.7034443 10.026765 5.17604
6600 9.3757845 9.899268 5.2301359
6650 10.540821 10.4343 5.5287065
6700 9.6317649 9.8923579 5.6045768
6750 9.5982772 10.07897 5.1221451
6800 10.239883 10.189967 5.3167447
6850 10.017271 9.7680902 5.229621
6900 9.6200416 10.129301 5.1998759
6950 9.0361417 8.923798 5.1652612
7000 9.3153521 9.063054 4.6860773
7050 8.6434091 9.0363436 4.7811975
7100 9.4955395 9.3830541 5.022538
7150 9.3392402 9.1847119 5.1544622
7200 9.4676321 9.8370036 4.8854442
7250 9.5115882 10.350324 4.9780525
7300 9.6025583 9.6247917 5.473794
7350 9.8919524 10.049446 4.9816931
7400 9.6814319 9.9410894 5.265078
7450 9.4130955 10.191436 5.2531256
7500 9.8114668 8.8461635 5.0562894
7550 10.321567 9.4730124 5.2043655
7600 9.5059024 9.8330367 5.0749721
7650 10.067084 10.606423 5.5598818
7700 10.896159 10.084281 5.5159718
7750 9.754306 10.162301 5.2475876
7800 9.7278145 9.801009 5.0685504
7850 9.8639905 10.323104 5.2458864
7900 9.7246799 9.1377357 5.1841319
7950 10.381792 9.6977533 5.0977386
8000 9.7265224 9.2999829 4.7925571
8050 9.5203288 9.3144956 4.7539211
8100 9.6900973 9.6614063 5.304712
8150 9.713677 9.9154149 4.8178575
8200 9.4733597 9.8948632 5.036112
8250 9.7783036 9.9554334 5.3355682
8300 9.4034783 9.9156801 5.5539279
8350 9.2984025 9.2013949 5.0753991
8400 9.9299078 9.6166801 5.115776
8450 9.526737 9.3312125 4.7800587
8500 9.581956 10.065906 4.9756092
8550 9.2767953 9.326006 5.3024978
8600 9.799968 8.4660845 5.0199109
8650 9.8985354 10.127852 4.9098064
8700 8.7952691 10.521133 5.6840528
8750 9.8299997 9.5588553 5.3085734
8800 9.0811776 9.5704532 5.1684993
8850 9.8303571 9.7618932 5.1251259
8900 9.9238794 9.9654863 5.2999683
8950 10.851304 9.9682289 5.4133763
9000 9.5523794 9.1890766 5.1469144
9050 9.7461948 8.9611236 4.9490826
9100 10.138917 9.6757567 5.0473544
9150 9.4869835 9.4786575 5.0142464
9200 10.263518 10.079135 5.1493398
9250 9.8691684 9.0908275 5.3221203
9300 9.8586707 9.4177643 5.1525265
9350 9.3375816 9.9167208 5.4846207
9400 9.5603903 9.4813199 4.6237495
9450 10.30892 9.5217736 5.6163214
9500 9.327949 9.9831649 4.8923915
9550 9.8421656 9.3202702 5.3352046
9600 8.8543704 9.4556702 4.6430041
9650 10.103399 9.2161072 4.8658062
9700 9.507811 9.9647378 5.227369
9750 9.4988096 8.9942893 5.2491418
9800 9.8007958 9.234452 5.1740203
9850 9.6029685 10.076042 5.023107
9900 9.4035691 10.13782 5.2775777
9950 9.6517135 10.355994 5.3035779
10000 9.9157616 9.7741952 5.5269431
Loop time of 3.47119 on 1 procs for 10000 steps with 500 atoms
Performance: 1244529.812 tau/day, 2880.856 timesteps/s
99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.53077 | 0.53077 | 0.53077 | 0.0 | 15.29
Neigh | 2.219 | 2.219 | 2.219 | 0.0 | 63.93
Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 6.30
Output | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.08
Modify | 0.41956 | 0.41956 | 0.41956 | 0.0 | 12.09
Other | | 0.08042 | | | 2.32
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 908 ave 908 max 908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3489 ave 3489 max 3489 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3489
Ave neighs/atom = 6.978
Neighbor list builds = 4567
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

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LAMMPS (22 Sep 2017)
# uniaxial NVT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3]
0 6.3937851 7.0436438 6.4461087
50 10.369902 10.999889 6.5437384
100 12.411384 13.145871 7.8892802
150 12.88182 12.114068 7.5155182
200 10.375571 10.979773 6.5624056
250 10.158901 10.251273 5.4525068
300 10.011314 9.8371382 5.4031393
350 9.4890008 9.7992108 5.054963
400 9.1715116 9.2647886 4.9600208
450 9.8495961 9.3353483 4.986786
500 9.5903809 8.576173 4.8252116
550 8.8057509 9.7152078 4.9089022
600 8.9743682 10.031277 4.8924072
650 10.233852 9.3059527 5.1977058
700 9.2361906 9.6439971 5.0923762
750 10.449751 9.5911465 5.2548714
800 9.8366858 9.9873885 4.9456956
850 10.266351 9.9620134 5.0602713
900 9.6325811 9.3910947 5.1466627
950 9.1911906 9.1518996 4.8275336
1000 9.2871726 9.8508561 5.2674079
1050 9.7052019 10.291782 5.1603609
1100 9.9425827 10.361848 5.5520588
1150 10.37757 10.265891 5.5997246
1200 9.6367069 10.354451 5.4138749
1250 9.2075006 9.1705136 4.9806417
1300 9.7126123 8.7247301 4.8528533
1350 10.146034 9.8319205 4.8958266
1400 9.19638 9.7052094 5.2332913
1450 9.4667073 8.9014702 4.7073387
1500 9.0949401 9.8381729 4.8904182
1550 10.068959 9.8096692 5.1613658
1600 10.131443 9.7086921 5.0913546
1650 9.9557572 9.9183989 5.2635245
1700 9.3820418 8.6135867 4.9395498
1750 8.9486365 9.3433293 5.2674469
1800 10.352322 10.354432 5.3335153
1850 8.9629784 9.6172224 5.0824828
1900 8.5429652 9.749815 5.1577895
1950 8.9828002 8.9631646 5.0948426
2000 9.4171989 9.7122117 5.1386251
2050 9.767299 9.6146113 4.8965319
2100 10.049399 10.02243 5.3856622
2150 9.2639644 10.09669 5.3020322
2200 9.1916162 10.841127 5.0271109
2250 9.9859708 8.519568 5.24568
2300 9.9462279 9.5850706 5.0632906
2350 9.8043011 9.7605126 5.3148323
2400 9.089818 9.6474522 5.0012486
2450 9.655874 9.3255636 4.8291262
2500 9.0259445 9.3074827 5.1593031
2550 9.1610478 9.7356492 5.0741161
2600 9.3153881 9.3936949 5.4830363
2650 9.6212696 9.598252 4.7172875
2700 9.318906 9.665656 5.1917527
2750 9.6613838 9.7106796 5.1843146
2800 10.231844 9.9407641 4.6940455
2850 10.008093 9.2781076 5.2624957
2900 10.464168 9.808666 5.1457978
2950 9.7080601 9.6972304 5.406456
3000 9.6851209 10.050737 5.1198394
3050 8.9093581 9.213428 5.233108
3100 8.8098921 9.6607476 4.9625331
3150 8.6608386 9.7503441 5.0737533
3200 9.7004403 9.6748778 5.0734462
3250 10.077054 10.318711 5.3233841
3300 10.63887 9.4901739 5.516542
3350 10.232909 9.3407073 5.4989967
3400 9.8854134 9.9542625 5.1982468
3450 9.9388203 9.3394716 4.8135833
3500 9.2514026 9.5857527 5.4605449
3550 8.3940282 9.0549836 4.6951548
3600 8.7696659 9.6262816 4.6302087
3650 9.0695173 8.8520895 5.0814723
3700 9.4700744 9.2777557 4.6825004
3750 9.0221844 9.3407486 5.3984156
3800 9.1478369 9.1420043 5.3024474
3850 9.2652818 9.700053 5.3355364
3900 10.248456 9.2480211 5.2375956
3950 9.8259922 9.6130415 5.5978761
4000 9.404877 9.7931698 5.3767927
4050 10.131713 9.7047295 5.2964594
4100 9.8128638 9.4253237 5.5308166
4150 10.25183 9.1333595 5.1957555
4200 10.449736 9.295762 4.7863033
4250 9.7304858 9.4482515 5.356439
4300 9.2773777 9.4110855 4.9879246
4350 8.9325082 9.3429549 5.0410132
4400 9.2603855 9.7905381 4.7436126
4450 8.7600443 9.9160722 5.196316
4500 9.0824514 10.036035 4.873051
4550 9.3884333 9.6644343 5.1154951
4600 9.8181676 9.6385118 5.3639835
4650 9.1574799 9.5386974 4.7487094
4700 10.275911 9.5383553 5.1084297
4750 9.2476854 9.3353591 5.4773008
4800 9.3422407 9.1931821 4.9210291
4850 9.9033126 9.6443642 5.1334553
4900 9.8469467 9.6836455 5.5101146
4950 10.211229 9.760253 5.0151668
5000 9.3256273 10.109873 5.4129479
5050 9.9704879 9.8504809 5.2191163
5100 9.4820718 9.711504 4.9633504
5150 9.2952171 9.6955742 5.3214246
5200 9.8400791 9.4763906 4.9149518
5250 10.080112 9.5634741 5.1701348
5300 9.4221014 9.8149742 5.3605931
5350 8.8228402 10.121343 5.3192212
5400 9.7318719 10.508763 5.0044083
5450 8.7429847 9.6583774 5.033313
5500 9.9243256 10.239521 5.2956506
5550 9.6088558 9.8555986 5.359257
5600 10.904352 10.72033 5.7874034
5650 9.4774477 9.7246962 5.596949
5700 9.8527139 9.2188245 4.6518586
5750 9.7932375 9.2763721 4.6663307
5800 9.5630073 9.1704583 5.4784197
5850 10.159996 9.5206168 5.0012706
5900 9.1667978 9.6891715 5.1959301
5950 9.2194131 9.2170699 5.1653264
6000 9.5917124 9.2038051 5.1004966
6050 9.4141124 9.9166471 5.0535712
6100 10.231166 9.7746591 5.2399634
6150 9.6054192 9.34446 5.0711646
6200 9.9279645 8.9546561 5.4698039
6250 9.1581437 8.95439 4.9336111
6300 8.9257232 9.0665473 5.188718
6350 9.7685695 9.0822789 4.8454457
6400 9.5140226 9.5073414 5.3420644
6450 9.5379198 9.3316002 5.1940338
6500 10.216584 9.8982859 5.2790157
6550 10.221286 10.913585 5.4521496
6600 10.925166 10.088055 5.2079758
6650 10.012501 9.3870455 5.1740433
6700 10.176139 9.4869588 5.3783369
6750 9.2819415 8.1431975 4.8256476
6800 9.790723 9.7932943 5.3602927
6850 9.1327199 9.8354267 5.1356642
6900 9.240909 9.3854618 5.1767268
6950 10.652806 9.4355671 5.1314851
7000 9.1676917 10.055501 5.2824651
7050 9.6486488 9.1063089 4.9596976
7100 9.3733678 9.5875095 5.0882285
7150 9.282243 9.354934 4.6752644
7200 8.7370777 10.1445 5.0217245
7250 9.563419 9.929442 5.1720916
7300 9.9128346 9.2426863 5.3595023
7350 9.9319949 9.9479477 5.4844629
7400 9.4671739 9.2380048 5.3274217
7450 9.7531193 9.4075641 4.9426738
7500 10.331422 9.4704554 5.3036636
7550 8.7724434 9.663179 4.9492563
7600 10.222748 9.1674852 4.8135992
7650 9.5288583 8.5866929 5.0342955
7700 8.8832847 8.8035037 4.6184473
7750 9.4847076 9.7969656 5.0035855
7800 9.2782486 9.1283641 5.3151299
7850 8.962989 8.7729872 5.0374817
7900 9.6336556 9.4975426 4.9832641
7950 10.125279 10.044247 5.2740873
8000 9.9705097 9.6925988 5.2344188
8050 9.7836318 9.5794261 4.9174534
8100 10.79561 10.04809 5.1604639
8150 9.7261726 10.372878 5.3083843
8200 10.338569 10.08189 5.6555172
8250 9.7833315 9.9834209 5.3790753
8300 9.5857944 9.6052323 5.0689289
8350 9.6706688 9.6189242 4.7725678
8400 10.570423 9.5786093 5.1894242
8450 9.6514599 10.168359 5.0733592
8500 10.273682 9.9179284 5.4014563
8550 9.3120287 10.146837 4.9895115
8600 9.511943 9.644112 5.462624
8650 10.380674 9.1117114 5.156727
8700 10.068596 8.7687113 5.1440814
8750 9.2484971 9.2477678 4.9318794
8800 9.7298469 8.9480303 5.1151321
8850 9.7299502 10.415138 4.7902908
8900 10.966912 10.732962 5.4793574
8950 10.328384 9.9501313 5.6238396
9000 9.7385041 9.8319224 5.1926497
9050 9.7971055 9.5740203 5.1111302
9100 9.7789727 9.9281901 5.1786549
9150 9.9306964 9.3360599 4.9524547
9200 9.8798841 10.240752 5.1691344
9250 10.185445 9.4934917 4.9188964
9300 8.9184663 8.9349408 4.8079511
9350 9.6552187 9.9846949 4.9619969
9400 10.304306 9.2298208 5.2822855
9450 9.8379613 10.041703 5.4186514
9500 10.221443 9.5342818 4.8929802
9550 9.9723047 10.072856 5.4169676
9600 9.3923879 9.2984387 5.4452785
9650 8.9072589 9.7482374 4.7835208
9700 9.8370121 10.205922 5.0385145
9750 9.4274542 9.4653248 5.6340681
9800 9.7668106 9.3265705 5.3154126
9850 10.422549 10.362922 5.361592
9900 9.6264407 9.9790162 5.6381052
9950 10.35018 9.8853593 5.2639184
10000 9.6190853 9.7903758 5.1583115
Loop time of 1.32471 on 4 procs for 10000 steps with 500 atoms
Performance: 3261084.476 tau/day, 7548.807 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.1301 | 0.13489 | 0.13886 | 0.9 | 10.18
Neigh | 0.5654 | 0.575 | 0.5883 | 1.3 | 43.41
Comm | 0.35135 | 0.37147 | 0.38856 | 2.4 | 28.04
Output | 0.0028336 | 0.0032777 | 0.004292 | 1.0 | 0.25
Modify | 0.16328 | 0.16711 | 0.17231 | 0.8 | 12.61
Other | | 0.07297 | | | 5.51
Nlocal: 125 ave 128 max 122 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 477 ave 489 max 469 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 861 ave 877 max 848 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 3444
Ave neighs/atom = 6.888
Neighbor list builds = 4560
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01