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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
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