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Axel Kohlmeyer
2021-06-29 11:23:47 -04:00
parent b8c5f08e75
commit 4342987043
1351 changed files with 4 additions and 3 deletions
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examples/PACKAGES/uef/README Normal file
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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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examples/PACKAGES/uef/npt_biaxial/data.wca Normal file
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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 (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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 7.9021894 7.3034499 14.734246
100 8.3198606 8.3842654 13.16397
150 5.7076656 5.5982431 9.7076087
200 3.8796305 4.0770762 7.9770769
250 4.2919032 4.238322 7.7197548
300 4.5471904 4.2439152 8.6784073
350 5.4499339 5.6138035 11.342244
400 6.0971324 5.7822211 12.109875
450 5.3647873 5.5491216 10.23872
500 4.7330582 4.9093422 9.5012486
550 4.7299281 4.8129828 8.9138674
600 5.0292698 5.1135021 10.070768
650 5.1900397 5.5845625 11.350623
700 5.1727128 5.2582562 10.567787
750 4.9027287 5.191078 10.36931
800 4.388688 4.9604327 10.059407
850 4.5645376 5.0369956 9.0534539
900 4.5706965 4.6288161 9.4845585
950 4.7846561 4.9221506 9.3307162
1000 5.2833925 5.0190193 9.8590467
1050 5.1489396 5.2489756 10.687019
1100 5.7646259 5.602148 11.94447
1150 4.9866799 5.6939822 10.344135
1200 4.5833981 4.5773728 9.4777252
1250 4.7783135 4.9004848 9.2356004
1300 4.2398409 4.615078 8.7232141
1350 5.0506617 5.1063295 8.9250218
1400 5.7596032 5.6925832 11.16017
1450 5.7463278 5.8799898 11.91113
1500 5.4673173 5.8848951 11.6597
1550 5.0514131 5.1189654 10.546707
1600 4.9176147 4.1974593 8.7559871
1650 4.7931674 4.0362562 9.2200844
1700 4.7777009 4.60455 9.3914386
1750 4.9917958 4.7710286 10.165995
1800 5.2878704 5.5858079 11.379962
1850 5.4762341 5.3559539 10.721841
1900 4.6136909 4.5841745 9.7970945
1950 4.6842216 4.6974096 9.4870028
2000 5.184473 4.9322483 9.8842281
2050 4.5704007 4.8389652 9.6076323
2100 4.731755 5.1286396 9.6765813
2150 4.9627984 5.2100464 10.411354
2200 5.5505018 5.2407864 10.814884
2250 5.1845435 5.3669868 10.41897
2300 4.7670519 5.0308883 9.2387629
2350 4.9576226 4.8044307 10.012093
2400 4.8229281 5.4438547 10.382479
2450 5.248646 5.0912182 9.6595448
2500 4.5705024 5.2219593 9.7339159
2550 4.8641037 4.8403069 10.837472
2600 4.992522 4.9890222 10.285939
2650 5.0975741 4.8716384 9.1436874
2700 5.0915762 4.8597862 10.084163
2750 5.2367693 5.3621151 9.0409101
2800 5.622419 5.0745161 10.864692
2850 5.4124822 5.1270063 10.529586
2900 4.9512714 4.9771705 10.399134
2950 4.9086056 5.0481759 10.175282
3000 4.7222615 4.9375912 9.9580179
3050 4.5538609 4.3906993 8.8014332
3100 4.5597935 4.8460914 9.0447372
3150 4.5797444 4.9881963 8.9865982
3200 5.344343 5.9378413 10.300797
3250 5.7394225 5.729666 10.393771
3300 5.7241388 5.6422002 11.420378
3350 5.7371735 5.5517544 10.421863
3400 4.7912531 5.1087978 10.044837
3450 4.7552647 5.1176239 9.4485297
3500 4.6004309 4.3453595 8.9125932
3550 4.9184353 5.1436174 9.7470471
3600 5.1448379 5.4587206 10.165912
3650 5.6421488 4.7860491 10.10303
3700 5.3222064 4.9006491 9.5460889
3750 5.092313 5.2169901 9.9356306
3800 4.9801751 5.5561465 10.128499
3850 5.3094304 5.3782291 10.264236
3900 5.3126758 5.188821 11.351077
3950 4.8915881 5.1644345 10.288019
4000 4.5416371 4.6946129 9.3622014
4050 4.5022234 4.4690638 10.012634
4100 4.4299746 4.7336989 9.3569727
4150 4.7581629 4.8536378 9.0409304
4200 4.9710073 5.1630615 10.407298
4250 5.6374144 5.4881368 10.247062
4300 5.1408355 5.2940493 10.43495
4350 5.3459236 6.1022236 11.70019
4400 4.969296 5.3035229 9.0524362
4450 4.6229598 4.8806514 8.8791459
4500 4.9518994 4.9395758 9.7992747
4550 4.7885188 5.4827408 10.569473
4600 5.1209124 5.1413191 9.96529
4650 4.642043 4.6618949 10.76236
4700 5.1144846 5.499524 9.8381957
4750 4.8799532 5.3405099 10.623812
4800 4.6075583 4.9659041 9.7525443
4850 4.5846434 4.5795043 8.9731754
4900 4.9225237 4.7748458 9.9316644
4950 4.9244884 5.2020183 10.120389
5000 5.6517752 5.2456778 10.778682
5050 5.690954 5.93441 11.019793
5100 5.414263 4.9849471 10.286106
5150 4.6403857 4.6021283 8.6873358
5200 4.4356878 4.8433705 9.0391816
5250 4.9737985 4.587079 9.9192911
5300 5.8002123 5.311289 10.44249
5350 5.307608 5.2150013 10.758409
5400 5.5956239 5.7062478 10.239561
5450 4.9762354 4.8541637 9.5752211
5500 4.4187604 4.8494725 9.4936376
5550 4.8266999 4.8436252 9.8148366
5600 5.0972098 5.3722443 9.5084475
5650 5.6753757 5.5321731 11.580265
5700 5.4238765 5.7052353 10.573799
5750 4.971213 4.7631056 10.309824
5800 4.5834127 4.6186465 8.6771163
5850 4.5848316 4.6314011 9.304245
5900 4.9686648 4.9363314 9.20327
5950 5.5225484 5.4699081 9.8202357
6000 5.1154967 5.4159103 11.365369
6050 6.2280757 5.9528656 10.896266
6100 4.9952626 4.8579703 9.9255705
6150 4.9072665 4.9180355 9.3070012
6200 4.9980254 4.6451563 9.6882833
6250 4.9274701 4.843916 9.248074
6300 4.7151735 4.8269527 10.215966
6350 5.3385638 4.9034159 10.242033
6400 5.1869704 5.1267673 9.3800463
6450 5.1033726 4.7937297 9.8448947
6500 5.5449526 5.2691074 10.689638
6550 5.2074561 5.060495 9.6009695
6600 5.0396844 5.1516197 9.8904407
6650 5.1593731 5.4506319 10.462558
6700 4.5221329 4.5495865 8.9180743
6750 4.5110386 4.5741907 9.3171993
6800 4.7533826 4.876553 9.7084497
6850 5.0605867 4.973688 9.662081
6900 5.2087631 5.1959274 10.13267
6950 5.6362175 5.6963964 11.29584
7000 5.576673 5.9467144 11.050861
7050 5.0264206 5.2946524 9.6572419
7100 4.3402188 4.5108706 10.089382
7150 4.3936062 4.7647229 10.059301
7200 4.4855959 4.8454956 8.7993639
7250 4.6376839 4.510911 9.34682
7300 5.1789012 5.5962982 9.8488588
7350 5.1642017 5.7861968 11.256613
7400 5.579834 5.4968053 10.458099
7450 5.149371 5.1220487 10.334194
7500 4.8048448 5.3089412 9.5345436
7550 4.2194278 4.6923534 8.8959444
7600 4.6725406 5.0908615 10.476709
7650 5.4411341 6.0356547 9.8581093
7700 5.4495963 4.9208089 10.165184
7750 5.0399074 5.1009352 9.9838045
7800 5.5620123 5.44628 11.417925
7850 4.9256715 4.8516742 9.6209317
7900 4.5979669 4.4223413 9.3118322
7950 4.7917041 4.1972832 9.5471092
8000 5.1301858 4.9674852 10.424156
8050 5.748976 5.406546 10.373017
8100 5.3810447 5.4890332 10.586819
8150 4.9586471 5.4037102 9.9944559
8200 4.8044905 4.9263889 9.8245965
8250 5.1890626 4.8840094 9.7558687
8300 5.1432598 4.9320019 9.5772204
8350 5.4751159 5.4465332 10.829543
8400 5.2404265 5.8728396 10.05644
8450 4.4832074 4.4327489 8.9569293
8500 4.7544224 4.8037462 9.8855364
8550 5.4523169 5.2905182 9.1832957
8600 5.263837 5.5303415 10.025825
8650 5.9855618 5.8626459 10.979494
8700 5.5999724 6.0400058 10.170144
8750 4.9578968 5.5337422 10.757767
8800 4.9516411 5.0981136 10.107278
8850 5.3097468 4.8852969 9.7556365
8900 4.9022802 4.5332799 9.9128314
8950 4.5798287 4.9654454 9.3983545
9000 4.6863328 4.6733925 9.2061315
9050 5.3305895 5.1208488 10.303653
9100 5.2508029 4.9931355 10.111519
9150 5.8456247 5.4272407 11.050285
9200 5.5908453 4.9848894 10.085967
9250 5.1045049 5.2151002 9.4749781
9300 5.0960954 5.135387 10.252554
9350 5.2143619 5.011559 10.041876
9400 5.0022922 4.999297 9.9435905
9450 4.5307558 4.8357118 9.2329515
9500 5.2777602 4.9195148 9.6776364
9550 5.4997839 5.5573251 10.338272
9600 5.4457202 5.0366677 10.150373
9650 4.8065991 4.8888395 9.4042123
9700 4.6046806 4.9965077 10.156526
9750 5.3833033 5.329118 10.51264
9800 5.1963178 4.9792777 10.438061
9850 5.3142717 5.2298222 10.296422
9900 4.918227 5.1840342 9.0013389
9950 4.5248956 4.7735581 8.9338178
10000 5.3267032 4.9182263 10.19245
Loop time of 3.73058 on 1 procs for 10000 steps with 500 atoms
Performance: 1157997.888 tau/day, 2680.551 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.52144 | 0.52144 | 0.52144 | 0.0 | 13.98
Neigh | 2.2369 | 2.2369 | 2.2369 | 0.0 | 59.96
Comm | 0.24337 | 0.24337 | 0.24337 | 0.0 | 6.52
Output | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.04
Modify | 0.64512 | 0.64512 | 0.64512 | 0.0 | 17.29
Other | | 0.0822 | | | 2.20
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 912 ave 912 max 912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3370 ave 3370 max 3370 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3370
Ave neighs/atom = 6.74
Neighbor list builds = 4581
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

285
examples/PACKAGES/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 Normal file
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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 7.9021894 7.3034499 14.734246
100 8.3198606 8.3842654 13.16397
150 5.7076656 5.5982431 9.7076087
200 3.8796305 4.0770762 7.9770769
250 4.2919032 4.238322 7.7197548
300 4.5471904 4.2439152 8.6784073
350 5.4499339 5.6138035 11.342244
400 6.0971324 5.7822211 12.109875
450 5.3647873 5.5491216 10.23872
500 4.7330582 4.9093422 9.5012486
550 4.7299281 4.8129828 8.9138674
600 5.0292698 5.1135021 10.070768
650 5.1900397 5.5845625 11.350623
700 5.1727128 5.2582562 10.567787
750 4.9027287 5.191078 10.36931
800 4.388688 4.9604327 10.059407
850 4.5645375 5.0369956 9.053454
900 4.5706968 4.6288162 9.4845589
950 4.7846558 4.9221509 9.3307157
1000 5.2833916 5.0190189 9.8590443
1050 5.1489424 5.2489801 10.687018
1100 5.7646249 5.6021408 11.944487
1150 4.9866349 5.6939763 10.344098
1200 4.5834696 4.5773711 9.4777656
1250 4.7782628 4.9003931 9.2354794
1300 4.2398086 4.6156458 8.7235594
1350 5.0516664 5.106151 8.925344
1400 5.7599281 5.693153 11.161569
1450 5.74929 5.8792255 11.905985
1500 5.4770201 5.8663899 11.634664
1550 5.0842872 5.0979505 10.526591
1600 4.8431505 4.2339226 8.7429902
1650 4.733907 4.1990477 9.0573593
1700 5.2670297 4.8937733 9.5161206
1750 5.0933882 5.0840957 10.003455
1800 5.0762036 5.3282866 10.370587
1850 5.5253602 5.8193463 11.162205
1900 4.9830867 5.1984155 9.9505494
1950 5.0833879 5.0020521 9.4919371
2000 5.1066344 5.1579719 9.8668875
2050 5.3988406 5.5046098 10.419135
2100 5.2433191 5.1605828 10.335759
2150 4.9353676 4.3373911 9.6748317
2200 4.5278686 4.7876115 10.186293
2250 5.3058781 5.1020131 10.807037
2300 5.3049465 5.4198068 9.4589098
2350 4.9691623 4.6449463 9.6883654
2400 5.0591959 4.6871509 10.501085
2450 5.6485626 5.7934938 10.40336
2500 4.8529542 4.8645589 9.7522638
2550 4.6185478 4.6833643 9.9536174
2600 5.3007332 5.5198106 9.9052474
2650 5.0990987 5.1565356 10.46545
2700 4.7312547 4.9440008 9.8533728
2750 5.1788563 5.2765759 10.151495
2800 4.9110276 4.7663836 9.1840513
2850 5.2237628 5.1726783 11.249313
2900 5.2809505 5.5441058 10.201093
2950 5.3076988 5.6051526 10.514995
3000 5.1184905 5.5419286 10.601518
3050 4.6911631 5.3808828 10.457661
3100 4.8607911 4.9603546 9.4301575
3150 4.5154241 4.2391572 8.793511
3200 4.9225855 4.8553117 10.097738
3250 5.2806657 5.0883118 10.019105
3300 5.6211399 5.4189754 10.031345
3350 5.3272587 5.3012125 10.511112
3400 5.1537795 5.2751757 10.586364
3450 4.9755489 4.7379757 9.5319067
3500 4.639772 4.2724622 8.6134078
3550 4.429646 4.4744424 9.6934076
3600 4.7884194 5.0029165 10.298349
3650 5.187187 5.3525308 10.776252
3700 5.4484919 5.252409 10.249911
3750 5.4023844 5.4702812 10.510152
3800 5.5390275 5.5558904 11.637892
3850 5.0607613 4.7094507 10.655553
3900 4.7039017 4.6735214 9.2616315
3950 4.4841881 4.177444 8.2781294
4000 4.4476096 4.644048 9.2288327
4050 5.3377013 5.4161214 10.327745
4100 5.5088439 5.472021 10.160241
4150 5.2563495 5.7227923 10.944344
4200 5.7697457 5.9285173 11.01361
4250 5.5588517 5.6191129 10.10097
4300 4.7979693 5.160914 8.9640624
4350 4.5787515 4.921702 9.3202685
4400 4.7553573 4.6660054 9.1421637
4450 5.1209721 5.6522 10.972614
4500 5.4707365 5.73796 11.766141
4550 5.3811545 5.1951701 10.080047
4600 4.6186413 4.6707428 10.171706
4650 4.5253667 4.2958906 8.357902
4700 4.7727574 5.0615193 9.9593597
4750 5.1177598 4.818905 10.331896
4800 5.7793785 5.4309352 10.528804
4850 5.2737538 5.3926071 10.911118
4900 4.9248662 5.1161409 9.9553052
4950 4.5438154 4.5542986 9.7231827
5000 4.5792931 5.037416 9.4471877
5050 5.4657934 4.6463368 10.525459
5100 5.1929248 5.3150781 10.600995
5150 5.2424553 5.6037815 11.400125
5200 5.3554776 5.1462851 10.312698
5250 4.5621722 4.6536715 8.9629186
5300 4.3302701 4.0032142 8.2178001
5350 4.4089902 4.4070826 9.98944
5400 5.4923486 5.243049 9.8450519
5450 5.9651716 5.7058525 10.868126
5500 5.7119235 5.8769703 11.394999
5550 5.2139995 5.1454474 11.033523
5600 4.7379338 4.942432 9.4940872
5650 4.5231066 4.4487457 8.7695323
5700 4.708033 4.6389279 9.6186407
5750 4.9251705 5.2008226 9.7552276
5800 5.1820518 5.1298277 9.9062279
5850 5.1682714 5.5417945 10.510452
5900 5.3240541 5.447607 10.196406
5950 5.0230117 5.2275764 10.023658
6000 4.7808616 4.9572765 9.3874738
6050 5.3665339 5.0259733 10.08598
6100 4.3792707 4.498684 9.2981408
6150 5.5644405 5.0701965 9.6641099
6200 5.5089344 5.2024156 10.681185
6250 5.2016449 5.1923702 10.58283
6300 5.0820055 4.9044561 9.2080884
6350 5.2807998 5.3178136 10.960667
6400 5.2356859 5.3937694 10.444279
6450 4.9141004 5.0424402 9.8583318
6500 4.730159 4.3778519 8.3347658
6550 4.4680692 4.1557934 8.2081388
6600 5.1035106 5.5797859 10.011564
6650 6.0395438 5.9206816 11.127476
6700 5.8615491 6.3110504 11.394217
6750 5.6633011 5.4526334 11.052886
6800 5.0080995 5.057409 10.062444
6850 4.7698449 4.6981695 9.4610313
6900 4.7354667 4.37141 9.9744222
6950 4.7911975 5.0203879 9.7662892
7000 5.2428984 5.5119167 10.442666
7050 4.682975 4.9969905 9.7644109
7100 5.01603 5.0199261 10.21075
7150 5.1231276 4.9029064 9.6731597
7200 5.0505154 4.7700974 9.368416
7250 4.5832902 4.862384 9.3573655
7300 4.9754198 4.8922117 10.281497
7350 5.3775547 5.0882575 9.6564673
7400 4.7805076 5.1817965 10.671837
7450 4.9477584 4.8112232 10.521294
7500 5.0159196 4.5830513 10.315726
7550 4.5457712 4.3742672 8.2750411
7600 4.5562458 4.7579489 9.4828599
7650 5.0911757 5.4088122 10.241168
7700 5.8998331 5.158098 10.533196
7750 5.2573341 5.6316362 11.582955
7800 5.5208399 5.5724767 10.552019
7850 4.2579682 4.4297565 9.0720476
7900 4.4805314 4.2668697 8.5308736
7950 5.0361726 4.7345663 9.053936
8000 4.9653741 5.0377825 9.7367426
8050 5.6899681 5.2423091 10.791377
8100 5.7463021 5.7578506 10.412899
8150 5.2759991 5.4104042 10.070985
8200 5.458295 5.8367826 11.164512
8250 5.0428079 5.1837655 9.9204724
8300 4.6809536 4.5537928 9.4697904
8350 4.8813528 4.8364418 10.099128
8400 4.7682666 5.2049648 9.5798138
8450 5.0663986 4.5988946 9.4560847
8500 4.9165971 4.860584 9.5549796
8550 5.3481259 5.3835901 10.844579
8600 5.5975372 5.5878997 10.943816
8650 4.3283508 4.7046268 8.8049918
8700 5.089621 4.7172523 9.9647935
8750 5.1012591 4.5471991 9.9327107
8800 5.268596 5.2408733 10.867265
8850 5.4760815 4.9428094 10.748623
8900 4.6100656 5.146025 10.553286
8950 4.4411237 5.0226732 9.6226103
9000 4.3935196 4.591527 8.462486
9050 4.5657639 4.7316578 10.336313
9100 4.8547926 4.7683761 10.473456
9150 5.2718858 5.1274542 9.4487204
9200 5.6536596 5.0085121 10.538513
9250 4.8978022 5.5399287 11.227994
9300 5.1949276 5.2477679 9.4501652
9350 4.614631 4.5123768 8.9589058
9400 4.9004056 5.2279931 9.6976631
9450 5.2069446 5.0233778 9.9944637
9500 5.9550777 5.5494597 11.15982
9550 5.0613169 5.0592065 9.7027551
9600 5.1136537 4.826222 10.615866
9650 4.7063369 5.1309647 9.3445464
9700 5.03856 4.8819472 9.6814972
9750 4.5600617 4.8391307 10.209608
9800 4.9439503 4.9625294 10.613186
9850 5.4817844 5.1051439 10.055569
9900 5.0079108 4.8100264 9.0562123
9950 4.8676477 4.6891998 9.3252737
10000 4.9643649 5.9339432 10.816137
Loop time of 1.53648 on 4 procs for 10000 steps with 500 atoms
Performance: 2811615.788 tau/day, 6508.370 timesteps/s
94.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.13145 | 0.13475 | 0.13936 | 0.9 | 8.77
Neigh | 0.56509 | 0.57539 | 0.58617 | 1.2 | 37.45
Comm | 0.34317 | 0.35857 | 0.37377 | 2.4 | 23.34
Output | 0.0018919 | 0.0046901 | 0.012948 | 7.0 | 0.31
Modify | 0.38306 | 0.39165 | 0.39657 | 0.8 | 25.49
Other | | 0.07143 | | | 4.65
Nlocal: 125 ave 128 max 122 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 457.5 ave 468 max 453 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Neighs: 850.75 ave 868 max 824 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Total # of neighbors = 3403
Ave neighs/atom = 6.806
Neighbor list builds = 4589
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

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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 (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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 9.7052036 10.291793 5.1603591
1100 9.9425548 10.361827 5.5520486
1150 10.377563 10.265879 5.5997431
1200 9.6368288 10.354415 5.413788
1250 9.2071084 9.1706343 4.9800415
1300 9.7140475 8.725759 4.8536998
1350 10.145943 9.8247688 4.8921964
1400 9.1998769 9.6934121 5.2269945
1450 9.4838819 8.9036871 4.6868425
1500 9.0660596 9.8119073 4.8875027
1550 10.008516 9.8942392 5.2035321
1600 9.7143761 9.9244983 5.3261192
1650 9.7387193 9.6991715 5.3519995
1700 9.7244046 9.6152132 5.3981523
1750 9.5710027 8.0741432 4.9456613
1800 9.9774654 9.6678929 4.9160721
1850 9.8364707 9.6445265 5.314823
1900 9.1249414 9.9271775 5.1286354
1950 9.6652829 9.0384584 5.2340419
2000 9.5265979 10.26158 5.2813427
2050 9.9173922 9.5527322 4.8940699
2100 9.9415753 9.8016834 5.4442305
2150 9.5497688 9.9967881 5.3150264
2200 10.334645 9.9712509 5.361381
2250 9.7205034 9.7973449 5.0447949
2300 9.2264367 9.7244096 5.1908235
2350 9.3549971 8.9425394 5.0163909
2400 9.1923971 8.6026816 4.9142184
2450 9.3318993 9.2876986 5.2092509
2500 9.2703657 9.7375808 4.9579591
2550 9.1967438 10.010085 4.9842759
2600 9.5606002 10.387986 5.7530846
2650 9.609164 9.4442273 5.5362122
2700 9.093698 8.9706057 4.8616368
2750 9.0180363 10.16255 4.7751355
2800 9.8966449 9.6404143 5.2088441
2850 9.7039267 9.6911675 5.1261088
2900 9.2003002 10.333632 5.1375334
2950 9.7470703 9.6392635 5.2311731
3000 9.0259323 9.0011546 5.0023767
3050 9.4620827 9.8701001 5.0220394
3100 9.1559748 9.5498091 5.1765241
3150 10.100442 9.8148718 5.2819275
3200 9.6668354 9.470653 5.3759397
3250 9.3371207 9.3274667 4.9318779
3300 9.091848 9.5112327 5.2200157
3350 9.1269693 9.6133794 5.1310717
3400 9.1027229 9.416857 5.0819883
3450 9.2658402 9.0401432 5.0990609
3500 10.377313 9.5626011 5.202188
3550 9.2947039 9.505877 5.5438005
3600 9.076374 9.5507698 5.1345649
3650 10.333552 9.0606354 5.0508117
3700 9.8802406 9.7469806 5.5088992
3750 9.7912998 9.2253084 5.5336078
3800 9.5643045 9.7834307 5.0726418
3850 9.8238806 9.9734109 5.4322981
3900 9.6518341 9.0747014 5.6444988
3950 9.1405553 9.3360768 4.8837062
4000 9.3606196 9.9269401 5.1633636
4050 9.4414403 9.9408674 5.2935162
4100 9.6568918 9.6131494 5.0426715
4150 9.864223 9.2610429 5.1413271
4200 10.292607 9.2650093 4.9732741
4250 9.7702935 10.274775 5.3607379
4300 9.4790352 8.8735538 4.8580655
4350 9.5504854 10.340269 4.4428322
4400 9.5556697 9.2862997 5.1467218
4450 9.6741368 10.007913 5.3062768
4500 9.938524 9.1645202 5.3414548
4550 9.9970823 9.6116985 5.0880012
4600 10.035008 9.8767746 5.1253207
4650 10.109616 10.971392 5.3742955
4700 10.080373 10.656347 5.4138717
4750 10.252518 10.563308 5.0535706
4800 9.3426418 9.4491805 5.1587548
4850 9.2885747 9.7058018 4.9715619
4900 9.2136015 9.0234401 4.7395994
4950 9.1361149 9.6758285 4.9981501
5000 9.5474982 9.0493007 5.2137701
5050 9.635291 9.7591762 4.8415939
5100 9.5719703 9.5689732 5.1787863
5150 9.4201066 10.449653 5.222846
5200 9.1962218 9.6566128 5.4026011
5250 8.6281903 9.0441148 5.1187247
5300 9.6429057 9.6840319 4.9475686
5350 10.388834 9.417967 5.224683
5400 10.047564 10.073369 5.2814251
5450 9.2430362 9.8508143 5.4960461
5500 9.9812959 9.4140317 5.0437339
5550 10.045822 10.077244 5.3796453
5600 9.6625863 9.5277882 5.0780914
5650 9.0185037 8.8319729 4.7626372
5700 9.16337 9.4156456 4.6766204
5750 9.3777054 9.292911 5.3348738
5800 8.8347896 9.0603847 5.2325469
5850 9.307492 10.066699 4.8439039
5900 9.6261925 9.8782796 5.5750224
5950 8.7773987 9.5456497 5.0858933
6000 9.7327023 9.9029484 5.202036
6050 9.370819 9.3128466 5.3681069
6100 9.4568801 9.3082668 5.1480307
6150 10.336417 9.4569418 5.152047
6200 9.4969856 9.7198161 5.1648394
6250 9.4844976 9.6958021 5.2628856
6300 9.2406959 9.9330467 5.205557
6350 9.9508721 9.4577577 5.1630178
6400 9.6759763 8.9531754 5.274062
6450 9.4062719 8.8404288 5.2379186
6500 9.553735 9.0313724 4.8620144
6550 9.1947496 9.289295 4.834747
6600 9.7299026 9.6968225 4.9198957
6650 10.467984 11.039001 5.0952273
6700 9.8488093 10.142611 5.3922943
6750 9.7484714 9.2403353 4.9210254
6800 8.7424625 9.4374325 5.1391373
6850 8.7654476 9.3003008 5.0486754
6900 9.5001642 9.5361838 5.0300213
6950 9.3807018 9.4573472 4.8452481
7000 9.6055795 10.087276 4.9469866
7050 9.5823321 9.439522 5.2882226
7100 9.8653958 9.4652195 5.7972727
7150 9.9148149 9.2324819 5.049893
7200 8.9502172 8.8138734 4.9123769
7250 8.8968143 9.2721861 5.0210042
7300 10.356078 9.6753595 4.9074775
7350 8.9771028 9.5585959 4.7967768
7400 9.8494816 9.7347288 5.3771897
7450 8.6771311 8.8770175 5.2917845
7500 9.612851 9.1856901 4.8593785
7550 9.4248312 9.5312938 5.1662239
7600 10.284524 9.6561627 5.000118
7650 10.322322 9.8314081 5.6316726
7700 9.3491815 9.103061 4.7351973
7750 9.7524148 9.3729475 5.3109482
7800 9.5120985 9.7507452 4.797863
7850 9.0245453 10.008972 5.0798698
7900 9.7587351 9.5831457 4.9297543
7950 10.122804 9.2235043 5.4337028
8000 9.7771103 9.567766 5.1963733
8050 9.7806594 10.298163 4.895879
8100 10.448182 10.515639 5.3289479
8150 9.8343933 10.008423 5.3820067
8200 9.5352286 10.361378 4.7917095
8250 9.5998667 9.548455 5.3325917
8300 8.6800132 8.9296257 5.1167116
8350 9.5002383 9.3974769 4.7360673
8400 9.1465982 9.9114657 4.8444228
8450 9.4052506 9.8253802 5.0409773
8500 9.8500797 9.3743233 5.4810341
8550 10.397958 9.9150945 5.2311945
8600 10.050509 10.469527 5.3628699
8650 9.8765677 9.9046431 5.2097096
8700 9.4719729 9.4809771 5.1901684
8750 10.655877 9.3045558 5.0291182
8800 9.3839631 9.0770977 5.4169863
8850 8.5563701 9.5609016 4.9363846
8900 9.1540031 9.1138085 5.0313556
8950 9.0683988 9.0612961 5.4303556
9000 9.0034656 9.3514159 5.1108578
9050 9.6175649 10.008811 5.4158707
9100 9.6318001 9.8674826 5.1353951
9150 9.6137113 9.0624145 4.8918834
9200 9.6383354 9.6193304 5.1957729
9250 9.9634948 9.5555506 5.1157666
9300 9.4959396 9.2081906 4.7966165
9350 9.4990471 9.6393468 5.038926
9400 9.8650474 9.5013204 5.1687108
9450 10.096601 9.7576279 5.1541738
9500 10.287174 9.1309869 5.2725889
9550 9.6880559 10.46627 5.2567677
9600 9.4560894 10.118705 5.504487
9650 9.4243792 9.1251893 5.356545
9700 9.2088034 9.5449084 4.7599797
9750 9.18092 9.4732177 4.7610484
9800 9.7077531 9.3400296 5.1136769
9850 9.2906762 9.2543264 5.1607448
9900 9.3504492 9.4905057 4.8533019
9950 10.121028 9.4893638 5.0876648
10000 9.6330262 9.8877889 5.255801
Loop time of 3.55576 on 1 procs for 10000 steps with 500 atoms
Performance: 1214931.314 tau/day, 2812.341 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.48327 | 0.48327 | 0.48327 | 0.0 | 13.59
Neigh | 2.239 | 2.239 | 2.239 | 0.0 | 62.97
Comm | 0.24938 | 0.24938 | 0.24938 | 0.0 | 7.01
Output | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 0.07
Modify | 0.49693 | 0.49693 | 0.49693 | 0.0 | 13.98
Other | | 0.08466 | | | 2.38
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 894 ave 894 max 894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3473 ave 3473 max 3473 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3473
Ave neighs/atom = 6.946
Neighbor list builds = 4571
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 (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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 9.9873884 4.9456956
850 10.266351 9.9620134 5.0602713
900 9.6325811 9.3910947 5.1466627
950 9.1911905 9.1518997 4.8275336
1000 9.2871725 9.8508562 5.2674079
1050 9.7052017 10.291782 5.1603605
1100 9.9425819 10.36185 5.552059
1150 10.377567 10.265893 5.5997253
1200 9.6367074 10.354441 5.4138714
1250 9.2075345 9.1705121 4.9806597
1300 9.7125304 8.7247864 4.8527961
1350 10.146279 9.8320637 4.8957733
1400 9.1958551 9.7053733 5.2334299
1450 9.4652827 8.9011309 4.7064679
1500 9.097059 9.8376542 4.8890705
1550 10.073762 9.8105951 5.1618299
1600 10.132035 9.7140421 5.0910485
1650 9.9272143 9.8919667 5.1764704
1700 9.387078 8.5379185 4.9433787
1750 9.2411549 9.6783579 5.1290917
1800 10.111692 9.9975429 4.96325
1850 9.4723913 9.3032011 5.0282162
1900 9.1909638 9.8626554 4.9377276
1950 9.5697796 9.7975713 4.8435878
2000 9.8478931 9.0884861 5.2329856
2050 9.4412451 9.3925057 5.0522524
2100 9.9067445 9.8587735 4.979452
2150 10.200525 9.3061345 5.2583418
2200 9.7020113 9.5542846 5.5306109
2250 9.6915356 10.520416 5.3194622
2300 9.2391264 9.464931 5.0772628
2350 10.054609 9.7850417 5.653202
2400 9.3803459 9.4323134 4.7562131
2450 9.1007052 9.6904074 5.2520835
2500 9.2586085 9.1371198 5.1371392
2550 9.091608 9.3685259 5.1482359
2600 8.9237293 9.0406832 5.2104216
2650 9.7360268 9.2519429 5.0398315
2700 9.9929147 9.036125 4.9901821
2750 9.2907663 9.3352821 4.9289845
2800 9.5368804 10.008157 4.8400379
2850 9.278721 9.5887435 5.3877385
2900 9.6424072 9.329667 4.6934542
2950 9.1689315 9.9502359 5.2742219
3000 9.6407238 9.6896783 5.4236624
3050 9.4180757 9.6335563 4.9475952
3100 9.3014748 9.8883475 5.3334153
3150 9.2596884 9.3730863 4.7044615
3200 9.4852847 10.063705 5.1115729
3250 9.5837854 9.8570045 5.2152566
3300 10.4346 9.5070868 5.3051491
3350 9.2432868 9.1515564 5.1465518
3400 9.9697276 9.4093982 4.82531
3450 10.209003 10.231731 5.0156036
3500 10.308668 10.368321 5.8799821
3550 9.4034117 9.7554506 5.2690776
3600 9.3545829 8.9994226 5.0278441
3650 8.7888087 9.1237694 5.0935882
3700 9.0666265 9.1732984 4.877327
3750 9.4200226 8.6735321 4.8452306
3800 9.465348 9.4091671 5.0179
3850 8.9727774 9.0192234 4.8767313
3900 9.436289 10.157156 5.269109
3950 8.5421593 9.4062573 5.2140073
4000 9.3051483 8.8716005 4.7590488
4050 9.0535105 9.1280971 5.1646893
4100 9.5480831 10.259875 5.1875536
4150 9.9237867 10.269757 5.6394637
4200 9.7126407 9.5984958 5.2415146
4250 10.12528 9.5182979 5.5850325
4300 8.9818181 9.144527 5.0107697
4350 9.3098797 9.8024806 4.8397827
4400 9.2427164 9.699184 5.1366641
4450 9.9356359 10.651145 5.1151886
4500 9.7524551 9.9912434 5.2412686
4550 10.078703 9.5328151 5.2060043
4600 9.3983698 9.6152 4.9376041
4650 9.9963375 9.5887427 4.9306202
4700 10.012303 9.7114835 5.0668394
4750 9.6449888 9.496676 5.299027
4800 9.7912528 9.6515788 5.1308053
4850 10.063515 9.4960168 5.2149877
4900 9.5951954 9.2870056 4.928229
4950 10.20955 10.184708 5.2096074
5000 10.732623 9.8250159 5.3978002
5050 10.439323 9.6161959 4.9561115
5100 10.26424 9.4611487 5.6919308
5150 9.4638719 9.8167726 5.1475905
5200 9.8482876 9.4899672 5.1930896
5250 9.7150245 9.6183215 4.920446
5300 8.722617 9.3382522 4.7819079
5350 9.0836368 9.4113687 5.1447731
5400 9.6207733 9.5737842 5.0414277
5450 9.3552951 9.3288804 5.2373326
5500 9.2143176 9.024929 4.6883468
5550 10.372758 9.1381198 4.8012855
5600 9.5520148 9.7896053 5.1547238
5650 9.6980784 10.951142 5.0241161
5700 10.611679 9.6523346 5.5326608
5750 9.1742649 9.6494073 5.5851624
5800 9.953586 9.9617747 4.7007718
5850 10.702009 11.067871 5.1330231
5900 9.8673283 9.7543507 5.2206639
5950 10.16692 10.060199 5.0400651
6000 9.9341281 9.6212713 5.1712869
6050 9.9281773 9.4342521 5.4660461
6100 9.567855 9.7513309 4.7343918
6150 8.795041 9.9236745 5.0766601
6200 8.692139 9.1845134 5.1633685
6250 9.0701253 9.7521268 4.8172065
6300 9.4583102 9.3188937 5.1569152
6350 8.6428721 9.2062944 4.9110217
6400 9.3818856 9.4262935 4.9271667
6450 9.4895013 9.5741062 5.0173634
6500 9.9822263 9.1903289 5.4171946
6550 10.010639 9.4613863 5.6106556
6600 8.847069 9.180382 5.0007521
6650 8.8684678 9.3900848 4.6876604
6700 9.7575413 10.054084 4.6587676
6750 10.115414 9.4226624 5.4854908
6800 9.8529501 9.4369048 5.2366418
6850 10.25008 10.202239 4.929119
6900 10.405896 10.46272 5.2636294
6950 9.3342275 9.9980868 5.4788629
7000 9.9933544 9.3374018 4.8181134
7050 10.115734 10.072388 5.6490688
7100 10.240083 9.4087789 4.6102705
7150 9.2524065 9.7472716 5.0925137
7200 9.264148 9.9229773 5.0557618
7250 10.05753 9.2914209 4.6450615
7300 10.147183 9.8973958 5.1521105
7350 10.557244 9.5876788 5.2394875
7400 9.0062903 9.1139724 4.9104291
7450 10.026016 9.1880235 5.0812661
7500 9.770617 9.7098832 5.0578123
7550 8.865352 9.5783696 5.127484
7600 10.606037 9.9212374 5.1338765
7650 9.2293794 9.74635 5.3595397
7700 10.136014 10.510875 4.8300321
7750 9.9974018 9.5151713 5.0779843
7800 10.168972 9.5247801 5.1045215
7850 10.487704 9.9748481 4.9660756
7900 9.7134418 9.6505576 5.3677417
7950 9.5874439 9.6696709 4.7790879
8000 8.9025499 9.3980684 4.9181099
8050 8.9385458 9.4324137 4.8704298
8100 9.429405 9.6231169 4.8712228
8150 9.471228 9.1507346 4.9513613
8200 9.0945803 9.2568274 4.9583007
8250 9.0486717 10.276196 5.0469026
8300 9.5270225 9.3578605 5.0959132
8350 10.019204 10.255987 5.3215538
8400 9.3804378 9.572985 5.3114559
8450 9.7622725 10.933028 5.0042871
8500 9.980802 10.387463 5.624029
8550 10.177065 10.736812 5.6835861
8600 9.4853991 9.4572634 5.2662391
8650 10.021383 9.6398577 5.0548533
8700 10.417762 10.551382 5.1401022
8750 9.2932185 9.6410107 5.1252967
8800 10.411184 10.005891 5.5464139
8850 9.1394978 9.0334923 5.2709589
8900 9.2577227 9.1885981 4.7441276
8950 9.5694417 9.420939 5.1766071
9000 9.3252516 9.6541534 4.76132
9050 10.129917 10.38226 5.5151239
9100 9.9469348 8.7671772 5.1494135
9150 9.6919911 8.6522594 5.0200023
9200 9.4052126 9.3008012 5.0004827
9250 9.599934 9.5285434 4.6368794
9300 9.9175442 9.8256117 4.9899989
9350 9.5819019 9.7558559 5.2795764
9400 10.133518 10.376403 5.2600124
9450 9.6970983 9.672896 5.3803885
9500 9.6338577 9.8443768 5.5143033
9550 9.0843344 10.00471 5.3399662
9600 9.5235958 9.7746182 5.0639295
9650 9.6467057 9.3897673 5.0335239
9700 10.070033 8.9260067 4.9535787
9750 9.9158669 10.292546 4.9937494
9800 9.5814408 9.8764893 5.2999138
9850 9.4928079 9.2662598 5.5435789
9900 8.8291515 8.9602162 5.08972
9950 9.5382191 9.9064194 5.0468896
10000 10.212615 9.4812174 5.0704059
Loop time of 1.34397 on 4 procs for 10000 steps with 500 atoms
Performance: 3214349.906 tau/day, 7440.625 timesteps/s
95.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.11223 | 0.11662 | 0.12747 | 1.8 | 8.68
Neigh | 0.57426 | 0.59024 | 0.62229 | 2.5 | 43.92
Comm | 0.30675 | 0.35437 | 0.37755 | 4.8 | 26.37
Output | 0.0025589 | 0.0054465 | 0.014064 | 6.7 | 0.41
Modify | 0.17845 | 0.18351 | 0.19314 | 1.3 | 13.65
Other | | 0.09378 | | | 6.98
Nlocal: 125 ave 132 max 120 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 462.75 ave 467 max 457 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 863.25 ave 919 max 834 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Total # of neighbors = 3453
Ave neighs/atom = 6.906
Neighbor list builds = 4557
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01