121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (27 Mar 2011)
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# Big colloid particles and small LJ particles
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units lj
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atom_style atomic
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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 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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mass 1 9
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mass 2 1
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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 = 2.20285 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 0.032912604 2.0516927 0.4026689 6790.5438
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21000 2.0347446 0.019902556 2.0523864 0.4007124 6532.5107
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22000 2.0264802 0.027247056 2.0514756 0.41874743 6310.6473
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23000 2.0284647 0.030679317 2.0568901 0.4253006 6110.0448
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24000 1.9937762 0.06381727 2.0553781 0.49092603 5923.5093
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25000 2.0353922 0.027248288 2.0603789 0.45091442 5737.0476
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26000 2.0237478 0.037618141 2.0591174 0.53619978 5562.6505
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27000 2.0242618 0.033821875 2.0558345 0.4959782 5460.2661
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28000 2.0482322 0.01320251 2.0591589 0.44939498 5345.4687
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29000 2.0287333 0.03621241 2.0626916 0.55562251 5180.2806
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30000 2.0040988 0.059211727 2.0610838 0.61808251 5068.541
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31000 2.0042212 0.061798172 2.0637924 0.64370526 4957.2604
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32000 2.0245435 0.035546139 2.0578402 0.59067342 4872.1932
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33000 1.9919557 0.078345663 2.0680881 0.68910022 4765.4334
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34000 2.0262779 0.047027618 2.0710541 0.65966618 4657.8074
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35000 1.9912139 0.080509163 2.0695106 0.69023472 4598.459
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36000 2.0190325 0.053614947 2.0704041 0.67782728 4531.4932
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37000 2.0131766 0.063296775 2.0742365 0.74369947 4450.7232
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38000 2.0192742 0.059523787 2.0765544 0.72790998 4369.6931
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39000 2.0259464 0.057405211 2.0811006 0.76212505 4290.5877
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40000 2.0257778 0.050559606 2.0740865 0.75709818 4241.812
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41000 2.0210186 0.056870746 2.0756437 0.76054223 4186.8833
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42000 1.9726145 0.10828461 2.0787073 0.96623593 4130.8878
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43000 2.0163335 0.068098169 2.0821913 0.7724108 4088.3897
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44000 1.9702837 0.11909487 2.0871894 0.978469 4023.8067
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45000 2.003942 0.090213491 2.0919289 0.92974367 3981.7386
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46000 2.0200434 0.069364002 2.0871629 0.8297056 3926.0172
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47000 2.041283 0.050439502 2.0894544 0.84552678 3880.6095
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48000 2.0172704 0.082594045 2.097623 0.97243304 3823.5355
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49000 2.0208893 0.082783178 2.101427 0.97976434 3742.0596
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50000 1.9739277 0.11636826 2.0881027 1.0449823 3710.4102
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Loop time of 14.2309 on 1 procs for 50000 steps with 900 atoms
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Pair time (%) = 7.41369 (52.0957)
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Neigh time (%) = 1.58633 (11.1471)
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Comm time (%) = 0.34565 (2.42887)
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Outpt time (%) = 0.344466 (2.42055)
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Other time (%) = 4.54078 (31.9079)
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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: 585 ave 585 max 585 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6048 ave 6048 max 6048 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6048
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Ave neighs/atom = 6.72
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Neighbor list builds = 3124
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Dangerous builds = 0
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