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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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 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 = 2.87079 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 0.0076739854 2.1127279 0.09765736 21544.21
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7000 2.084383 -0.002011532 2.0800555 0.11035732 17791.249
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8000 2.0697462 -0.0035908236 2.0638557 0.12727264 15495.564
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9000 2.0565713 0.005100289 2.0593865 0.14847835 13885.03
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10000 2.0498621 0.0063267281 2.0539112 0.15879624 12601.99
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11000 2.0438679 0.018955755 2.0605527 0.18959409 11490.646
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12000 2.053458 0.0044167998 2.0555932 0.19336438 10572.921
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13000 2.0429256 0.013698073 2.0543538 0.21707695 9791.7501
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14000 2.0132501 0.042422704 2.0534359 0.27926827 9147.46
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15000 2.0501152 0.0064708164 2.0543081 0.25954559 8659.5624
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16000 2.0371395 0.017291634 2.0521676 0.27240923 8172.3226
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17000 2.0267747 0.025623672 2.0501464 0.32046495 7767.5953
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18000 2.0422824 0.014182115 2.0541954 0.30856342 7387.0945
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19000 2.002713 0.050847562 2.0513354 0.3943075 7044.3881
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20000 2.028578 0.02503956 2.0513636 0.35569094 6770.0283
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21000 2.0222359 0.033814924 2.0538039 0.42126528 6523.5394
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22000 2.0312713 0.024739786 2.0537541 0.41123899 6289.3329
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23000 1.9999306 0.055831167 2.0535396 0.46845747 6092.6534
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24000 2.0082371 0.050865049 2.0568708 0.45467368 5945.5344
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25000 2.0184402 0.039542114 2.0557396 0.46077228 5776.9458
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26000 2.0197538 0.046732692 2.0642423 0.57349226 5587.6764
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27000 2.0225605 0.036043629 2.0563569 0.48998661 5465.5575
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28000 2.0282806 0.029362245 2.0553892 0.46801488 5344.7841
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29000 2.025716 0.035993945 2.0594592 0.53066607 5238.028
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30000 2.0121673 0.054545747 2.0644773 0.62001526 5107.2201
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31000 2.0208128 0.048119988 2.0666874 0.54439146 4994.3653
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32000 2.0272104 0.045076806 2.0700348 0.63197584 4872.4903
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33000 2.0107761 0.060072558 2.0686144 0.63025398 4766.141
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34000 1.9980266 0.075358195 2.0711648 0.67880824 4677.1269
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35000 2.0253327 0.048362443 2.0714448 0.64004324 4599.5201
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36000 2.0118504 0.058973713 2.0685888 0.67459858 4529.9483
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37000 2.0104548 0.065481203 2.0737022 0.80781793 4463.1985
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38000 2.0125078 0.066003564 2.0762752 0.78305688 4377.6954
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39000 2.0174905 0.063736966 2.0789858 0.70398438 4293.5819
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40000 2.0275434 0.05243574 2.0777263 0.78595198 4236.8235
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41000 1.9680044 0.10509725 2.070915 0.84301968 4224.0137
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42000 2.0169009 0.071278882 2.0859388 0.78081027 4160.3455
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43000 2.0404682 0.05026415 2.0884652 0.75914083 4061.9873
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44000 2.016673 0.068784573 2.0832168 0.80476991 3996.8686
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45000 1.9857998 0.10014888 2.0837422 0.90863992 3939.2325
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46000 2.0071737 0.075441094 2.0803846 0.86595933 3918.6894
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47000 2.0371945 0.055594532 2.0905255 0.88572726 3889.3681
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48000 1.9981195 0.097729669 2.093629 1.0507251 3846.1939
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49000 2.0047164 0.089245076 2.091734 0.96126669 3809.5319
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50000 2.0028203 0.1069487 2.1075437 1.0114594 3741.7317
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Loop time of 4.07413 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 1.10861 (27.2108)
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Neigh time (%) = 0.293286 (7.19874)
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Comm time (%) = 0.97903 (24.0304)
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Outpt time (%) = 0.13185 (3.23627)
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Other time (%) = 1.56136 (38.3238)
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Nlocal: 225 ave 241 max 200 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Nghost: 301 ave 311 max 289 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Neighs: 1463 ave 1565 max 1310 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Total # of neighbors = 5852
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Ave neighs/atom = 6.50222
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Neighbor list builds = 3126
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Dangerous builds = 0
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