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