forked from lijiext/lammps
126 lines
5.5 KiB
Groff
126 lines
5.5 KiB
Groff
LAMMPS (18 Feb 2013)
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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 1000 dump.colloid
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#dump 1 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
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#dump_modify 1 pad 5 adiam 1 5.0 adiam 2 1.5
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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 = 2.9658 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 0.0076702433 2.1127279 0.097655997 21544.211
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7000 2.084579 -0.0022304831 2.0800323 0.11014552 17791.284
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8000 2.0677538 0.00059800188 2.0660543 0.12718796 15494.44
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9000 2.0545977 0.0064465732 2.0587614 0.15002732 13864.665
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10000 2.0482054 0.010661731 2.0565913 0.17497885 12553.11
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11000 2.0360539 0.022283053 2.0560747 0.18608443 11469.573
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12000 2.0488819 0.012601482 2.0592068 0.20752397 10547.355
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13000 2.0307724 0.027945421 2.0564614 0.23492616 9791.6008
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14000 2.0291712 0.024760645 2.0516772 0.25749445 9166.0223
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15000 2.0421329 0.011858836 2.0517227 0.26019128 8645.5059
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16000 2.0321296 0.023089154 2.0529608 0.30100779 8173.8988
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17000 2.0339883 0.020841935 2.0525702 0.31937035 7749.9866
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18000 2.0165994 0.039101369 2.0534601 0.33206939 7399.5633
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19000 2.0174571 0.03075954 2.045975 0.37582663 7115.1621
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20000 2.0235743 0.033645074 2.054971 0.37789661 6779.655
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21000 2.0086918 0.052575979 2.0590359 0.47587927 6468.3757
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22000 2.0186512 0.035185664 2.0515939 0.39489244 6270.2423
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23000 2.0159704 0.037209936 2.0509404 0.42372164 6090.2568
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24000 2.0262103 0.034411154 2.0583702 0.46377965 5878.6019
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25000 2.0136031 0.040396972 2.0517627 0.49998462 5706.6657
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26000 2.0118123 0.04348596 2.0530629 0.52601904 5555.535
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27000 2.0483861 0.010622163 2.0567323 0.46408289 5439.3763
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28000 1.9775694 0.0880593 2.0634314 0.60451974 5303.7986
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29000 2.0161573 0.051647461 2.0655645 0.55856521 5154.8346
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30000 2.0154349 0.045614723 2.0588102 0.55640547 5067.2252
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31000 2.0264636 0.042015926 2.0662279 0.58323212 4966.2146
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32000 1.9946148 0.074464523 2.0668631 0.64405663 4840.3505
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33000 2.016998 0.046624054 2.0613809 0.6520715 4765.5247
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34000 2.0086574 0.060996501 2.067422 0.6530397 4666.4569
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35000 2.0203252 0.05402663 2.0721071 0.69134002 4595.6514
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36000 2.0271451 0.041489394 2.0663822 0.65114797 4526.2978
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37000 2.0183469 0.064565854 2.0806701 0.70724758 4446.6465
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38000 2.0049133 0.065280115 2.0679658 0.76328332 4389.5655
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39000 2.0254497 0.05173788 2.0749371 0.75604831 4332.6535
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40000 2.0019046 0.080413589 2.0800938 0.78175962 4254.5071
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41000 2.0246809 0.05297341 2.0754047 0.77404015 4193.7093
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42000 2.0254595 0.058651302 2.0818603 0.81823656 4135.9705
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43000 2.0007241 0.083353246 2.0818543 0.82002543 4082.2245
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44000 1.994415 0.089912333 2.0821113 0.98373573 4051.5787
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45000 2.0130937 0.07986583 2.0907228 0.97054142 3991.453
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46000 1.9997536 0.094509733 2.0920414 0.90955799 3926.3675
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47000 2.0026833 0.086980098 2.0874382 1.1140455 3885.3495
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48000 2.0217273 0.077640083 2.0971211 0.94719095 3829.7776
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49000 1.9778606 0.11563852 2.0913015 1.1107597 3798.5114
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50000 2.038067 0.060063696 2.0958661 1.0030415 3763.2003
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Loop time of 8.78756 on 1 procs for 50000 steps with 900 atoms
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Pair time (%) = 4.14849 (47.2086)
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Neigh time (%) = 1.09428 (12.4526)
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Comm time (%) = 0.430549 (4.89953)
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Outpt time (%) = 0.00056386 (0.00641657)
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Other time (%) = 3.11369 (35.4329)
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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: 515 ave 515 max 515 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5990 ave 5990 max 5990 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5990
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Ave neighs/atom = 6.65556
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Neighbor list builds = 3145
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Dangerous builds = 0
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