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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2 by 2 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 = 2.8708 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 0.01274853 2.156691 0.07399494 28660.577
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6000 2.1073955 0.0076740311 2.112728 0.097657373 21544.21
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7000 2.0843684 -0.001996932 2.0800555 0.11036967 17791.247
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8000 2.0640518 0.0014998478 2.0632583 0.1290879 15498.836
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9000 2.0466103 0.010705612 2.0550419 0.15352798 13893.115
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10000 2.0318438 0.028356097 2.0579423 0.18270659 12603.157
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11000 2.0483114 0.011317082 2.0573526 0.18793572 11521.407
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12000 2.0465451 0.011178196 2.0554494 0.20917582 10593.908
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13000 2.0339418 0.020973133 2.052655 0.22462811 9837.666
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14000 2.0352875 0.021186021 2.054212 0.25973065 9169.0201
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15000 2.0397627 0.016745562 2.0542419 0.26379715 8580.3575
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16000 2.0306726 0.019939485 2.0483558 0.30415554 8135.4142
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17000 2.0303715 0.023425678 2.0515413 0.29717285 7732.4398
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18000 2.0091196 0.046353117 2.0532404 0.4201013 7321.9473
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19000 2.0069004 0.044794224 2.0494648 0.37207191 7008.5252
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20000 2.0293906 0.02286811 2.0500038 0.37743862 6770.2412
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21000 2.0151565 0.035150252 2.0480677 0.42245372 6563.7655
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22000 1.9931286 0.061233296 2.0521473 0.44215378 6387.0047
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23000 2.0095257 0.04877004 2.0560629 0.4359382 6146.7894
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24000 2.0244673 0.041537999 2.0637559 0.47433783 5904.2578
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25000 2.0411374 0.014657985 2.0535275 0.42934196 5714.3163
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26000 2.0101343 0.048931921 2.0568327 0.58433419 5557.1491
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27000 2.010355 0.044833431 2.0529547 0.53172163 5441.607
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28000 2.0075626 0.056527165 2.0618592 0.54811055 5312.0333
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29000 2.0279913 0.036953425 2.0626914 0.53888357 5165.8026
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30000 2.0014479 0.062210877 2.0614349 0.61283256 5028.4409
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31000 2.0072038 0.060184255 2.0651578 0.62321627 4918.8388
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32000 2.0250392 0.043276173 2.0660653 0.61454026 4822.6538
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33000 2.0225382 0.041253335 2.0615443 0.61742775 4746.3484
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34000 2.0079979 0.060100013 2.0658668 0.7196627 4668.3612
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35000 1.9869444 0.081389753 2.0661264 0.69301002 4630.1772
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36000 2.0080612 0.068966773 2.0747968 0.75807989 4524.4316
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37000 2.016828 0.059785388 2.0743725 0.73797084 4436.8809
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38000 1.9923438 0.084178865 2.074309 0.83179043 4358.5286
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39000 2.0144256 0.058962222 2.0711496 0.72841391 4318.0019
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40000 2.0205458 0.063834805 2.0821355 0.79611444 4233.3053
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41000 1.9895557 0.088139599 2.0754847 0.77982219 4183.6801
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42000 1.9862976 0.097665639 2.0817562 0.9527169 4136.6273
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43000 1.9845679 0.10838021 2.0907431 0.84567001 4063.3971
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44000 2.0058015 0.079068928 2.0826418 0.87879853 4013.8417
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45000 2.01267 0.072607353 2.083041 0.84521964 3983.104
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46000 2.0028119 0.088952749 2.0895393 0.86809738 3907.9426
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47000 2.0219141 0.069213747 2.0888813 0.88288894 3868.029
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48000 1.9820914 0.1111149 2.091004 1.0650645 3812.8502
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49000 2.0161896 0.077389897 2.0913393 0.94940244 3771.6873
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50000 2.0216994 0.071211384 2.0906645 0.99837694 3771.8545
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Loop time of 3.74849 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 1.1053 (29.4865)
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Neigh time (%) = 0.286503 (7.64317)
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Comm time (%) = 0.876681 (23.3876)
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Outpt time (%) = 0.000933409 (0.0249009)
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Other time (%) = 1.47907 (39.4578)
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Nlocal: 225 ave 251 max 199 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 295.25 ave 304 max 283 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Neighs: 1477.25 ave 1684 max 1286 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Total # of neighbors = 5909
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Ave neighs/atom = 6.56556
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Neighbor list builds = 3138
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Dangerous builds = 0
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