mirror of https://github.com/lammps/lammps.git
121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (27 Mar 2011)
|
|
# 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
|
|
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
|
|
|
|
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 = 2.10785 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 2.0027128 0.050847835 2.0513354 0.39430768 7044.3881
|
|
20000 2.0325646 0.021042471 2.0513486 0.35372598 6769.9838
|
|
21000 2.0124313 0.042181593 2.0523768 0.4063794 6509.7544
|
|
22000 2.0156252 0.041583224 2.0549689 0.49055441 6281.6377
|
|
23000 2.0075157 0.050694007 2.0559791 0.45052595 6080.274
|
|
24000 2.0154057 0.036452118 2.0496185 0.48202632 5968.6572
|
|
25000 2.0327476 0.029856988 2.060346 0.45561293 5789.7049
|
|
26000 1.9897031 0.073921207 2.0614135 0.60112592 5586.2292
|
|
27000 2.0440727 0.021849226 2.0636507 0.4825674 5413.6275
|
|
28000 2.0045554 0.055337087 2.0576652 0.5591706 5298.2659
|
|
29000 2.027287 0.038894068 2.0639286 0.56087137 5177.1542
|
|
30000 2.0205914 0.043248372 2.0615947 0.53487433 5070.7318
|
|
31000 2.0184388 0.050748054 2.0669441 0.57538446 4976.0508
|
|
32000 2.0204751 0.051328968 2.0695591 0.64728677 4878.005
|
|
33000 2.0111467 0.060162066 2.0690742 0.62331567 4778.195
|
|
34000 2.0284013 0.037363433 2.0635109 0.59724203 4697.3593
|
|
35000 1.9845749 0.089467073 2.0718369 0.80254883 4596.7715
|
|
36000 2.0062209 0.06902456 2.0730164 0.7322564 4510.2606
|
|
37000 2.0232674 0.050125477 2.0711448 0.67066837 4442.9312
|
|
38000 2.0347246 0.038024633 2.0704884 0.64951947 4386.1564
|
|
39000 2.036067 0.047110384 2.0809151 0.69569962 4289.3392
|
|
40000 2.0172137 0.061776712 2.0767491 0.83452283 4219.7458
|
|
41000 2.0169547 0.064700391 2.079414 0.89024009 4172.0666
|
|
42000 1.9900577 0.089235744 2.0770823 0.85956089 4130.4701
|
|
43000 2.0171326 0.075093255 2.0899846 0.86806073 4054.2948
|
|
44000 2.0245424 0.062474807 2.0847677 0.87695757 3994.1455
|
|
45000 1.9781553 0.10428775 2.0802451 1.0152832 3960.5022
|
|
46000 2.0360719 0.056999986 2.0908095 0.78346649 3913.7871
|
|
47000 2.0117075 0.078216122 2.0876884 0.95590478 3872.147
|
|
48000 1.9995682 0.090946084 2.0882926 0.94568469 3834.7404
|
|
49000 1.9904732 0.10585353 2.0941151 0.97553505 3797.357
|
|
50000 2.0135224 0.080467977 2.0917532 0.94694354 3769.7374
|
|
Loop time of 6.07169 on 4 procs for 50000 steps with 900 atoms
|
|
|
|
Pair time (%) = 1.86265 (30.6775)
|
|
Neigh time (%) = 0.397185 (6.54159)
|
|
Comm time (%) = 1.58736 (26.1436)
|
|
Outpt time (%) = 0.248944 (4.10007)
|
|
Other time (%) = 1.97556 (32.5373)
|
|
|
|
Nlocal: 225 ave 237 max 201 min
|
|
Histogram: 1 0 0 0 0 0 0 1 0 2
|
|
Nghost: 316.25 ave 350 max 291 min
|
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
|
Neighs: 1511.25 ave 1653 max 1354 min
|
|
Histogram: 1 0 0 0 1 0 1 0 0 1
|
|
|
|
Total # of neighbors = 6045
|
|
Ave neighs/atom = 6.71667
|
|
Neighbor list builds = 3136
|
|
Dangerous builds = 0
|