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