forked from lijiext/lammps
123 lines
5.4 KiB
Groff
123 lines
5.4 KiB
Groff
LAMMPS (10 Jan 2012)
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# Big colloid particles and small LJ particles
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units lj
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atom_style sphere
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dimension 2
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lattice sq 0.01
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Lattice spacing in x,y,z = 10 10 10
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region box block 0 30 0 30 -0.5 0.5
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create_box 2 box
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Created orthogonal box = (0 0 -5) to (300 300 5)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 900 atoms
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set group all type/fraction 2 0.96 23984
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861 settings made for type/fraction
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set type 1 mass 9
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39 settings made for mass
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set type 2 mass 1
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861 settings made for mass
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velocity all create 1.44 87287 loop geom
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# multi neighbor and comm for efficiency
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neighbor 1 multi
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neigh_modify delay 0
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communicate multi
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# colloid potential
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pair_style colloid 12.5
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pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
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pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
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pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
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fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
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fix 2 all enforce2d
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dump 1 all atom 200 dump.colloid
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thermo_style custom step temp epair etotal press vol
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thermo 1000
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timestep 0.005
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run 50000
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Memory usage per processor = 2.96579 Mbytes
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Step Temp E_pair TotEng Press Volume
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0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
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1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
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2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
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3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
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4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
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5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577
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6000 2.1073992 0.0076702482 2.1127279 0.097655994 21544.211
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7000 2.0845788 -0.0022301947 2.0800324 0.1101457 17791.284
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8000 2.0651397 0.0033390713 2.0661842 0.12822835 15494.655
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9000 2.0578744 0.0021876274 2.0577755 0.14877329 13860.573
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10000 2.050871 0.0074002268 2.0559924 0.16711807 12582.351
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11000 2.0393903 0.02180458 2.0589289 0.21757395 11491.106
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12000 2.0417078 0.014064648 2.0535038 0.21091044 10565.52
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13000 2.0453265 0.0142046 2.0572586 0.23958431 9773.8989
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14000 2.0241495 0.030159631 2.05206 0.25409138 9178.076
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15000 2.0352822 0.019352462 2.0523732 0.26816816 8601.8792
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16000 2.0396728 0.013649097 2.0510556 0.2897209 8117.7222
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17000 2.0021829 0.051638556 2.0515968 0.35978072 7694.4722
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18000 2.0323755 0.021980006 2.0520973 0.33886022 7331.3619
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19000 2.012523 0.039400171 2.049687 0.38829143 7030.9065
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20000 2.0210256 0.032912605 2.0516927 0.4026689 6790.5438
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21000 2.0346845 0.01996079 2.0523846 0.40076736 6532.5103
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22000 2.024663 0.027946479 2.0503599 0.42145195 6305.942
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23000 2.019905 0.039007463 2.0566681 0.48378424 6097.1834
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24000 2.0128761 0.043306652 2.0539462 0.49890589 5931.4039
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25000 2.0426669 0.01677892 2.0571762 0.43582414 5761.8463
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26000 2.0048718 0.055983728 2.0586279 0.56571575 5567.6133
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27000 2.0444253 0.020459712 2.0626134 0.48337889 5415.7979
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28000 1.9933145 0.065049949 2.0561496 0.54116421 5309.9562
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29000 2.0046319 0.055203466 2.057608 0.59270605 5195.3249
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30000 2.008193 0.057534886 2.0634966 0.601137 5072.6056
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31000 1.999698 0.06580978 2.0632859 0.67924433 4956.2611
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32000 2.0122296 0.055833298 2.0658271 0.59245863 4874.1707
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33000 2.0007781 0.069519235 2.0680742 0.6326113 4802.2499
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34000 2.0066804 0.064593938 2.0690447 0.63378518 4717.4744
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35000 2.0326851 0.042701702 2.0731283 0.62301292 4626.0976
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36000 2.024922 0.048686129 2.0713582 0.63389098 4542.6291
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37000 1.9933918 0.084026218 2.0752031 0.72269199 4452.0399
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38000 2.0286434 0.05351806 2.0799074 0.73016095 4351.0179
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39000 2.0047353 0.070614231 2.073122 0.80274462 4289.5501
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40000 2.0379085 0.038227025 2.0738712 0.71338936 4246.7929
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41000 1.9952571 0.088622162 2.0816623 0.81307645 4200.0671
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42000 2.0042363 0.073467747 2.0754771 0.79982857 4148.4054
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43000 2.0189089 0.066082632 2.0827483 0.7951291 4081.3285
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44000 2.0380445 0.051364672 2.0871447 0.77601424 4031.596
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45000 2.0176888 0.071201051 2.086648 0.8814278 3973.177
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46000 2.0315294 0.062175754 2.0914479 0.80448793 3920.2923
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47000 1.999217 0.091219176 2.0882149 0.97776147 3870.1695
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48000 2.0031904 0.091014449 2.0919791 0.9661011 3813.1611
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49000 1.9880642 0.10889214 2.0947474 1.0234859 3760.5992
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50000 2.0236194 0.078957514 2.1003284 0.99741945 3720.1333
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Loop time of 8.99595 on 1 procs for 50000 steps with 900 atoms
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Pair time (%) = 4.17826 (46.446)
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Neigh time (%) = 1.11062 (12.3457)
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Comm time (%) = 0.42667 (4.74291)
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Outpt time (%) = 0.171033 (1.90122)
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Other time (%) = 3.10937 (34.5641)
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Nlocal: 900 ave 900 max 900 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 564 ave 564 max 564 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6061 ave 6061 max 6061 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6061
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Ave neighs/atom = 6.73444
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Neighbor list builds = 3122
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Dangerous builds = 0
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