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LAMMPS (5 Jun 2010-ICMS)
# Big colloid particles and small LJ particles
units lj
atom_style atomic
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 processor grid
using 1 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
mass 1 9
mass 2 1
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
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Memory usage per processor = 1.71871 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 0.012748509 2.156691 0.073994938 28660.577
6000 2.1074 0.0076692128 2.1127276 0.097654206 21544.21
7000 2.0844083 -0.001839371 2.0802529 0.11046755 17791.418
8000 2.0579216 0.0076119671 2.063247 0.13106838 15498.62
9000 2.0460692 0.01757475 2.0613705 0.16723165 13869.004
10000 2.038189 0.024099541 2.0600239 0.17128937 12568.932
11000 2.0508668 0.010959251 2.0595473 0.18687011 11396.781
12000 2.0521091 0.0049174843 2.0547465 0.1914224 10463.091
13000 2.0477935 0.0076248949 2.0531431 0.23915378 9710.5541
14000 2.0368395 0.017036849 2.0516132 0.29089848 9105.5947
15000 2.0414488 0.0090803857 2.0482609 0.2708226 8602.0582
16000 2.0393862 0.013525411 2.0506456 0.2892183 8124.9474
17000 2.0325308 0.020830195 2.0511026 0.31467811 7715.1348
18000 2.0218446 0.029980441 2.0495786 0.32559369 7390.3962
19000 2.0153016 0.03864421 2.0517066 0.38773923 7070.3042
20000 2.0192806 0.035011675 2.0520486 0.40900077 6761.2483
21000 2.0282868 0.029507949 2.0555411 0.37811368 6488.4444
22000 2.0205583 0.035358433 2.0536717 0.45785132 6237.7042
23000 2.0223213 0.029558635 2.0496329 0.441531 6079.1908
24000 2.0333873 0.023125959 2.0542539 0.43398011 5932.7807
25000 2.0361037 0.01956079 2.0534022 0.45776262 5775.4695
26000 2.0326136 0.031204372 2.0615595 0.47812204 5607.3641
27000 2.0369056 0.027744569 2.062387 0.51628731 5442.3877
28000 2.007793 0.052702277 2.0582644 0.58017909 5295.4364
29000 2.029908 0.041072005 2.0687246 0.51399535 5160.5959
30000 2.0339416 0.031083716 2.0627654 0.53302826 5052.1144
31000 2.0179222 0.053772055 2.0694521 0.63700901 4931.7188
32000 2.0297013 0.038323349 2.0657694 0.59301714 4828.876
33000 2.0162144 0.052797526 2.0667717 0.64223997 4772.6343
34000 1.9891256 0.082746683 2.0696622 0.6531612 4696.7602
35000 2.023082 0.052812153 2.0736463 0.66068884 4577.6104
36000 2.0034579 0.070374389 2.0716062 0.7377522 4496.4291
37000 2.0136813 0.059805057 2.0712489 0.69974829 4433.9246
38000 2.0046859 0.071326835 2.0737853 0.784446 4362.6918
39000 2.0026449 0.072527421 2.0729471 0.79985615 4303.5688
40000 2.0228432 0.056174607 2.0767702 0.68719294 4273.2323
41000 1.9964318 0.089058998 2.0832726 0.8098602 4204.3054
42000 2.0369981 0.056148409 2.0908832 0.80705469 4125.1197
43000 2.015378 0.069889101 2.0830278 0.80890928 4048.8687
44000 1.9786307 0.10342227 2.0798545 0.85457695 4021.1505
45000 2.0070655 0.079738975 2.0845744 0.94206174 3991.5347
46000 2.0001455 0.09351425 2.0914373 0.91484021 3922.5627
47000 2.0051943 0.089265346 2.0922317 0.9637822 3866.3743
48000 1.9877513 0.1002784 2.0858211 0.98365905 3836.4784
49000 2.0134578 0.083579078 2.0947997 0.96154742 3796.7628
50000 1.9742342 0.12362061 2.0956612 1.1517684 3746.6772
Loop time of 3.95843 on 4 procs / 1 threads for 50000 steps with 900 atoms
Pair time (%) = 1.51874 (38.3672)
Neigh time (%) = 0.376627 (9.51456)
Comm time (%) = 0.822044 (20.7669)
Outpt time (%) = 0.000842035 (0.0212719)
Other time (%) = 1.24018 (31.33)
Nlocal: 225 ave 248 max 194 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Nghost: 324.25 ave 336 max 312 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 1496.5 ave 1579 max 1288 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Total # of neighbors = 5986
Ave neighs/atom = 6.65111
Neighbor list builds = 2773
Dangerous builds = 0
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