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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-01-10 01:54:14 +00:00
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LAMMPS (10 Jan 2012)
# 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 200 dump.colloid
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 0.0076702482 2.1127279 0.097655994 21544.211
7000 2.0845788 -0.0022301947 2.0800324 0.1101457 17791.284
8000 2.0651397 0.0033390713 2.0661842 0.12822835 15494.655
9000 2.0578744 0.0021876274 2.0577755 0.14877329 13860.573
10000 2.050871 0.0074002268 2.0559924 0.16711807 12582.351
11000 2.0393903 0.02180458 2.0589289 0.21757395 11491.106
12000 2.0417078 0.014064648 2.0535038 0.21091044 10565.52
13000 2.0453265 0.0142046 2.0572586 0.23958431 9773.8989
14000 2.0241495 0.030159631 2.05206 0.25409138 9178.076
15000 2.0352822 0.019352462 2.0523732 0.26816816 8601.8792
16000 2.0396728 0.013649097 2.0510556 0.2897209 8117.7222
17000 2.0021829 0.051638556 2.0515968 0.35978072 7694.4722
18000 2.0323755 0.021980006 2.0520973 0.33886022 7331.3619
19000 2.012523 0.039400171 2.049687 0.38829143 7030.9065
20000 2.0210256 0.032912605 2.0516927 0.4026689 6790.5438
21000 2.0346845 0.01996079 2.0523846 0.40076736 6532.5103
22000 2.024663 0.027946479 2.0503599 0.42145195 6305.942
23000 2.019905 0.039007463 2.0566681 0.48378424 6097.1834
24000 2.0128761 0.043306652 2.0539462 0.49890589 5931.4039
25000 2.0426669 0.01677892 2.0571762 0.43582414 5761.8463
26000 2.0048718 0.055983728 2.0586279 0.56571575 5567.6133
27000 2.0444253 0.020459712 2.0626134 0.48337889 5415.7979
28000 1.9933145 0.065049949 2.0561496 0.54116421 5309.9562
29000 2.0046319 0.055203466 2.057608 0.59270605 5195.3249
30000 2.008193 0.057534886 2.0634966 0.601137 5072.6056
31000 1.999698 0.06580978 2.0632859 0.67924433 4956.2611
32000 2.0122296 0.055833298 2.0658271 0.59245863 4874.1707
33000 2.0007781 0.069519235 2.0680742 0.6326113 4802.2499
34000 2.0066804 0.064593938 2.0690447 0.63378518 4717.4744
35000 2.0326851 0.042701702 2.0731283 0.62301292 4626.0976
36000 2.024922 0.048686129 2.0713582 0.63389098 4542.6291
37000 1.9933918 0.084026218 2.0752031 0.72269199 4452.0399
38000 2.0286434 0.05351806 2.0799074 0.73016095 4351.0179
39000 2.0047353 0.070614231 2.073122 0.80274462 4289.5501
40000 2.0379085 0.038227025 2.0738712 0.71338936 4246.7929
41000 1.9952571 0.088622162 2.0816623 0.81307645 4200.0671
42000 2.0042363 0.073467747 2.0754771 0.79982857 4148.4054
43000 2.0189089 0.066082632 2.0827483 0.7951291 4081.3285
44000 2.0380445 0.051364672 2.0871447 0.77601424 4031.596
45000 2.0176888 0.071201051 2.086648 0.8814278 3973.177
46000 2.0315294 0.062175754 2.0914479 0.80448793 3920.2923
47000 1.999217 0.091219176 2.0882149 0.97776147 3870.1695
48000 2.0031904 0.091014449 2.0919791 0.9661011 3813.1611
49000 1.9880642 0.10889214 2.0947474 1.0234859 3760.5992
50000 2.0236194 0.078957514 2.1003284 0.99741945 3720.1333
Loop time of 8.99595 on 1 procs for 50000 steps with 900 atoms
Pair time (%) = 4.17826 (46.446)
Neigh time (%) = 1.11062 (12.3457)
Comm time (%) = 0.42667 (4.74291)
Outpt time (%) = 0.171033 (1.90122)
Other time (%) = 3.10937 (34.5641)
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 564 ave 564 max 564 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6061 ave 6061 max 6061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6061
Ave neighs/atom = 6.73444
Neighbor list builds = 3122
Dangerous builds = 0

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LAMMPS (10 Jan 2012)
# 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 200 dump.colloid
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Memory usage per processor = 2.87079 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 0.0076739854 2.1127279 0.09765736 21544.21
7000 2.084383 -0.002011532 2.0800555 0.11035732 17791.249
8000 2.0697462 -0.0035908236 2.0638557 0.12727264 15495.564
9000 2.0565713 0.005100289 2.0593865 0.14847835 13885.03
10000 2.0498621 0.0063267281 2.0539112 0.15879624 12601.99
11000 2.0438679 0.018955755 2.0605527 0.18959409 11490.646
12000 2.053458 0.0044167998 2.0555932 0.19336438 10572.921
13000 2.0429256 0.013698073 2.0543538 0.21707695 9791.7501
14000 2.0132501 0.042422704 2.0534359 0.27926827 9147.46
15000 2.0501152 0.0064708164 2.0543081 0.25954559 8659.5624
16000 2.0371395 0.017291634 2.0521676 0.27240923 8172.3226
17000 2.0267747 0.025623672 2.0501464 0.32046495 7767.5953
18000 2.0422824 0.014182115 2.0541954 0.30856342 7387.0945
19000 2.002713 0.050847562 2.0513354 0.3943075 7044.3881
20000 2.028578 0.02503956 2.0513636 0.35569094 6770.0283
21000 2.0222359 0.033814924 2.0538039 0.42126528 6523.5394
22000 2.0312713 0.024739786 2.0537541 0.41123899 6289.3329
23000 1.9999306 0.055831167 2.0535396 0.46845747 6092.6534
24000 2.0082371 0.050865049 2.0568708 0.45467368 5945.5344
25000 2.0184402 0.039542114 2.0557396 0.46077228 5776.9458
26000 2.0197538 0.046732692 2.0642423 0.57349226 5587.6764
27000 2.0225605 0.036043629 2.0563569 0.48998661 5465.5575
28000 2.0282806 0.029362245 2.0553892 0.46801488 5344.7841
29000 2.025716 0.035993945 2.0594592 0.53066607 5238.028
30000 2.0121673 0.054545747 2.0644773 0.62001526 5107.2201
31000 2.0208128 0.048119988 2.0666874 0.54439146 4994.3653
32000 2.0272104 0.045076806 2.0700348 0.63197584 4872.4903
33000 2.0107761 0.060072558 2.0686144 0.63025398 4766.141
34000 1.9980266 0.075358195 2.0711648 0.67880824 4677.1269
35000 2.0253327 0.048362443 2.0714448 0.64004324 4599.5201
36000 2.0118504 0.058973713 2.0685888 0.67459858 4529.9483
37000 2.0104548 0.065481203 2.0737022 0.80781793 4463.1985
38000 2.0125078 0.066003564 2.0762752 0.78305688 4377.6954
39000 2.0174905 0.063736966 2.0789858 0.70398438 4293.5819
40000 2.0275434 0.05243574 2.0777263 0.78595198 4236.8235
41000 1.9680044 0.10509725 2.070915 0.84301968 4224.0137
42000 2.0169009 0.071278882 2.0859388 0.78081027 4160.3455
43000 2.0404682 0.05026415 2.0884652 0.75914083 4061.9873
44000 2.016673 0.068784573 2.0832168 0.80476991 3996.8686
45000 1.9857998 0.10014888 2.0837422 0.90863992 3939.2325
46000 2.0071737 0.075441094 2.0803846 0.86595933 3918.6894
47000 2.0371945 0.055594532 2.0905255 0.88572726 3889.3681
48000 1.9981195 0.097729669 2.093629 1.0507251 3846.1939
49000 2.0047164 0.089245076 2.091734 0.96126669 3809.5319
50000 2.0028203 0.1069487 2.1075437 1.0114594 3741.7317
Loop time of 4.07413 on 4 procs for 50000 steps with 900 atoms
Pair time (%) = 1.10861 (27.2108)
Neigh time (%) = 0.293286 (7.19874)
Comm time (%) = 0.97903 (24.0304)
Outpt time (%) = 0.13185 (3.23627)
Other time (%) = 1.56136 (38.3238)
Nlocal: 225 ave 241 max 200 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost: 301 ave 311 max 289 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Neighs: 1463 ave 1565 max 1310 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 5852
Ave neighs/atom = 6.50222
Neighbor list builds = 3126
Dangerous builds = 0