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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2014-01-30 22:50:33 +00:00
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LAMMPS (1 Feb 2014)
# Big colloid particles and small LJ particles
units lj
atom_style sphere
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
set type 1 mass 9
39 settings made for mass
set type 2 mass 1
861 settings made for mass
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
communicate multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
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
fix 2 all enforce2d
#dump 1 all atom 1000 dump.colloid
#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Memory usage per processor = 2.96579 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577
6000 2.1073992 0.0076702433 2.1127279 0.097655997 21544.211
7000 2.084579 -0.0022304831 2.0800323 0.11014552 17791.284
8000 2.0677538 0.00059800188 2.0660543 0.12718796 15494.44
9000 2.0545977 0.0064465732 2.0587614 0.15002732 13864.665
10000 2.0482054 0.010661731 2.0565913 0.17497885 12553.11
11000 2.0360539 0.022283053 2.0560747 0.18608443 11469.573
12000 2.0488819 0.012601482 2.0592068 0.20752397 10547.355
13000 2.0307724 0.027945421 2.0564614 0.23492616 9791.6008
14000 2.0291712 0.024760645 2.0516772 0.25749445 9166.0223
15000 2.0421329 0.011858836 2.0517227 0.26019128 8645.5059
16000 2.0321296 0.023089154 2.0529608 0.30100779 8173.8988
17000 2.0339883 0.020841935 2.0525702 0.31937035 7749.9866
18000 2.0165994 0.039101369 2.0534601 0.33206939 7399.5633
19000 2.0174571 0.03075954 2.045975 0.37582663 7115.1621
20000 2.0235743 0.033645074 2.054971 0.37789661 6779.655
21000 2.0086918 0.052575979 2.0590359 0.47587927 6468.3757
22000 2.0186512 0.035185664 2.0515939 0.39489244 6270.2423
23000 2.0159704 0.037209936 2.0509404 0.42372164 6090.2568
24000 2.0262103 0.034411154 2.0583702 0.46377965 5878.6019
25000 2.0136031 0.040396972 2.0517627 0.49998462 5706.6657
26000 2.0118123 0.04348596 2.0530629 0.52601904 5555.535
27000 2.0483861 0.010622163 2.0567323 0.46408289 5439.3763
28000 1.9775694 0.0880593 2.0634314 0.60451974 5303.7986
29000 2.0161573 0.051647461 2.0655645 0.55856521 5154.8346
30000 2.0154349 0.045614723 2.0588102 0.55640547 5067.2252
31000 2.0264636 0.042015926 2.0662279 0.58323212 4966.2146
32000 1.9946148 0.074464523 2.0668631 0.64405663 4840.3505
33000 2.016998 0.046624054 2.0613809 0.6520715 4765.5247
34000 2.0086574 0.060996501 2.067422 0.6530397 4666.4569
35000 2.0203252 0.05402663 2.0721071 0.69134002 4595.6514
36000 2.0271451 0.041489394 2.0663822 0.65114797 4526.2978
37000 2.0183469 0.064565854 2.0806701 0.70724758 4446.6465
38000 2.0049133 0.065280115 2.0679658 0.76328332 4389.5655
39000 2.0254497 0.05173788 2.0749371 0.75604831 4332.6535
40000 2.0019046 0.080413589 2.0800938 0.78175962 4254.5071
41000 2.0246809 0.05297341 2.0754047 0.77404015 4193.7093
42000 2.0254595 0.058651302 2.0818603 0.81823656 4135.9705
43000 2.0007241 0.083353246 2.0818543 0.82002543 4082.2245
44000 1.994415 0.089912333 2.0821113 0.98373573 4051.5787
45000 2.0130937 0.07986583 2.0907228 0.97054142 3991.453
46000 1.9997536 0.094509733 2.0920414 0.90955799 3926.3675
47000 2.0026833 0.086980098 2.0874382 1.1140455 3885.3495
48000 2.0217273 0.077640083 2.0971211 0.94719095 3829.7776
49000 1.9778606 0.11563852 2.0913015 1.1107597 3798.5114
50000 2.038067 0.060063696 2.0958661 1.0030415 3763.2003
Loop time of 8.766 on 1 procs for 50000 steps with 900 atoms
Pair time (%) = 4.14446 (47.2788)
Neigh time (%) = 1.10557 (12.612)
Comm time (%) = 0.423719 (4.83366)
Outpt time (%) = 0.000560045 (0.00638883)
Other time (%) = 3.09169 (35.2691)
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 515 ave 515 max 515 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5990 ave 5990 max 5990 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5990
Ave neighs/atom = 6.65556
Neighbor list builds = 3145
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation

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LAMMPS (1 Feb 2014)
# Big colloid particles and small LJ particles
units lj
atom_style sphere
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
set type 1 mass 9
39 settings made for mass
set type 2 mass 1
861 settings made for mass
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
communicate multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
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
fix 2 all enforce2d
#dump 1 all atom 1000 dump.colloid
#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Memory usage per processor = 2.8708 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
5000 2.1463273 0.01274853 2.156691 0.07399494 28660.577
6000 2.1073955 0.0076740311 2.112728 0.097657373 21544.21
7000 2.0843684 -0.001996932 2.0800555 0.11036967 17791.247
8000 2.0640518 0.0014998478 2.0632583 0.1290879 15498.836
9000 2.0466103 0.010705612 2.0550419 0.15352798 13893.115
10000 2.0318438 0.028356097 2.0579423 0.18270659 12603.157
11000 2.0483114 0.011317082 2.0573526 0.18793572 11521.407
12000 2.0465451 0.011178196 2.0554494 0.20917582 10593.908
13000 2.0339418 0.020973133 2.052655 0.22462811 9837.666
14000 2.0352875 0.021186021 2.054212 0.25973065 9169.0201
15000 2.0397627 0.016745562 2.0542419 0.26379715 8580.3575
16000 2.0306726 0.019939485 2.0483558 0.30415554 8135.4142
17000 2.0303715 0.023425678 2.0515413 0.29717285 7732.4398
18000 2.0091196 0.046353117 2.0532404 0.4201013 7321.9473
19000 2.0069004 0.044794224 2.0494648 0.37207191 7008.5252
20000 2.0293906 0.02286811 2.0500038 0.37743862 6770.2412
21000 2.0151565 0.035150252 2.0480677 0.42245372 6563.7655
22000 1.9931286 0.061233296 2.0521473 0.44215378 6387.0047
23000 2.0095257 0.04877004 2.0560629 0.4359382 6146.7894
24000 2.0244673 0.041537999 2.0637559 0.47433783 5904.2578
25000 2.0411374 0.014657985 2.0535275 0.42934196 5714.3163
26000 2.0101343 0.048931921 2.0568327 0.58433419 5557.1491
27000 2.010355 0.044833431 2.0529547 0.53172163 5441.607
28000 2.0075626 0.056527165 2.0618592 0.54811055 5312.0333
29000 2.0279913 0.036953425 2.0626914 0.53888357 5165.8026
30000 2.0014479 0.062210877 2.0614349 0.61283256 5028.4409
31000 2.0072038 0.060184255 2.0651578 0.62321627 4918.8388
32000 2.0250392 0.043276173 2.0660653 0.61454026 4822.6538
33000 2.0225382 0.041253335 2.0615443 0.61742775 4746.3484
34000 2.0079979 0.060100013 2.0658668 0.7196627 4668.3612
35000 1.9869444 0.081389753 2.0661264 0.69301002 4630.1772
36000 2.0080612 0.068966773 2.0747968 0.75807989 4524.4316
37000 2.016828 0.059785388 2.0743725 0.73797084 4436.8809
38000 1.9923438 0.084178865 2.074309 0.83179043 4358.5286
39000 2.0144256 0.058962222 2.0711496 0.72841391 4318.0019
40000 2.0205458 0.063834805 2.0821355 0.79611444 4233.3053
41000 1.9895557 0.088139599 2.0754847 0.77982219 4183.6801
42000 1.9862976 0.097665639 2.0817562 0.9527169 4136.6273
43000 1.9845679 0.10838021 2.0907431 0.84567001 4063.3971
44000 2.0058015 0.079068928 2.0826418 0.87879853 4013.8417
45000 2.01267 0.072607353 2.083041 0.84521964 3983.104
46000 2.0028119 0.088952749 2.0895393 0.86809738 3907.9426
47000 2.0219141 0.069213747 2.0888813 0.88288894 3868.029
48000 1.9820914 0.1111149 2.091004 1.0650645 3812.8502
49000 2.0161896 0.077389897 2.0913393 0.94940244 3771.6873
50000 2.0216994 0.071211384 2.0906645 0.99837694 3771.8545
Loop time of 3.69238 on 4 procs for 50000 steps with 900 atoms
Pair time (%) = 1.08079 (29.2708)
Neigh time (%) = 0.286304 (7.75391)
Comm time (%) = 0.855729 (23.1756)
Outpt time (%) = 0.000957787 (0.0259396)
Other time (%) = 1.4686 (39.7738)
Nlocal: 225 ave 251 max 199 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 295.25 ave 304 max 283 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 1477.25 ave 1684 max 1286 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 5909
Ave neighs/atom = 6.56556
Neighbor list builds = 3138
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation