forked from lijiext/lammps
121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (5 Oct 2007)
|
|
# 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)
|
|
1 by 1 by 1 processor grid
|
|
create_atoms 1 box
|
|
Created 900 atoms
|
|
|
|
set group all type/fraction 2 0.96 23984
|
|
868 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 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
|
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 = 1.50473 Mbytes
|
|
Step Temp E_pair TotEng Press Volume
|
|
0 1.44 0 1.4376 0.014376 90000
|
|
1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47
|
|
2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175
|
|
3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26
|
|
4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626
|
|
5000 2.0412605 -0.00055303189 2.0373053 0.074449455 27116.088
|
|
6000 1.9976914 0.0074115979 2.0017735 0.096914589 20386.028
|
|
7000 1.9983723 0.0036979337 1.9987396 0.11352975 16956.776
|
|
8000 1.9915215 0.015325051 2.0035274 0.13427318 14870.472
|
|
9000 2.0013903 0.010272573 2.0083272 0.15672322 13407.529
|
|
10000 2.0146415 -0.0021407461 2.009143 0.16517555 12233.484
|
|
11000 1.9916467 0.0061066643 1.994434 0.18129828 11189.037
|
|
12000 1.98785 0.019810319 2.0043473 0.21980579 10263.222
|
|
13000 2.0127132 0.0088877002 2.0182464 0.21501025 9491.7009
|
|
14000 1.9913332 0.027995115 2.0160095 0.29260961 8836.5762
|
|
15000 2.011823 0.014284134 2.0227541 0.2875531 8274.3305
|
|
16000 2.0107622 0.011449596 2.0188606 0.30513433 7838.3386
|
|
17000 1.9980983 0.018919479 2.0136877 0.30831644 7458.3796
|
|
18000 2.0006615 0.02010257 2.0174296 0.33711019 7101.9718
|
|
19000 2.0146677 0.018388754 2.0296986 0.38350473 6824.606
|
|
20000 1.991312 0.042232971 2.0302261 0.40707294 6563.9843
|
|
21000 2.0208539 0.0094531214 2.0269389 0.39661249 6295.8677
|
|
22000 1.9909141 0.038902855 2.0264988 0.43460586 6066.4294
|
|
23000 2.005339 0.024497042 2.0264938 0.42002103 5898.8857
|
|
24000 1.9812291 0.04602497 2.023952 0.46678213 5730.1522
|
|
25000 2.0064116 0.030650951 2.0337185 0.478538 5527.8418
|
|
26000 1.9865132 0.061319527 2.0445218 0.52290425 5355.6377
|
|
27000 2.0013895 0.038637962 2.0366918 0.52759689 5227.2617
|
|
28000 1.9940928 0.037916944 2.0286863 0.52180257 5100.6314
|
|
29000 1.9946357 0.036831074 2.0281424 0.56925044 4943.6745
|
|
30000 1.9919808 0.033232657 2.0218935 0.6555772 4803.268
|
|
31000 1.9532441 0.074836486 2.0248252 0.61929321 4736.9445
|
|
32000 2.0194145 0.02267509 2.0387239 0.59196318 4676.905
|
|
33000 1.9982419 0.037190451 2.0321019 0.61844932 4593.3009
|
|
34000 2.0105117 0.033623411 2.0407843 0.63550924 4489.0435
|
|
35000 2.0088788 0.044076555 2.0496073 0.68122455 4369.1336
|
|
36000 1.9986335 0.05798169 2.0532841 0.72126511 4278.5347
|
|
37000 1.9817447 0.076628479 2.0550703 0.82568475 4228.7256
|
|
38000 2.0355107 0.03663577 2.068754 0.69994646 4168.2216
|
|
39000 1.9813989 0.077642991 2.0557395 0.74712271 4108.7097
|
|
40000 2.02985 0.018054949 2.0445219 0.73244199 4053.749
|
|
41000 1.9980839 0.041648523 2.0364022 0.8918399 4003.826
|
|
42000 1.9957137 0.061952166 2.0543397 0.82718027 3922.9382
|
|
43000 2.0095254 0.043542722 2.0497189 0.86824556 3858.6497
|
|
44000 1.9897663 0.061999495 2.0484495 0.78993338 3806.2668
|
|
45000 1.9877427 0.072335929 2.0567657 0.85855742 3762.6739
|
|
46000 2.013597 0.05214842 2.0623894 0.87845503 3735.9028
|
|
47000 1.9939167 0.0648104 2.0554039 0.82658529 3706.4343
|
|
48000 2.0205894 0.045267254 2.062489 0.87730466 3658.3005
|
|
49000 1.9641292 0.088922667 2.0497783 0.98253029 3582.148
|
|
50000 2.0000443 0.059295597 2.0560065 0.96488274 3540.7444
|
|
Loop time of 13.4223 on 1 procs for 50000 steps with 900 atoms
|
|
|
|
Pair time (%) = 7.80901 (58.1795)
|
|
Neigh time (%) = 1.61124 (12.0042)
|
|
Comm time (%) = 0.398404 (2.96823)
|
|
Outpt time (%) = 0.316924 (2.36118)
|
|
Other time (%) = 3.28671 (24.4869)
|
|
|
|
Nlocal: 900 ave 900 max 900 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 559 ave 559 max 559 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 = 2793
|
|
Dangerous builds = 0
|