forked from lijiext/lammps
136 lines
5.9 KiB
Groff
136 lines
5.9 KiB
Groff
LAMMPS (30 Apr 2015)
|
|
# 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
|
|
comm_modify mode 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
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 1 steps, delay 0 steps, check yes
|
|
master list distance cutoff = 13.5
|
|
Memory usage per processor = 3.76692 Mbytes
|
|
Step Temp E_pair TotEng Press Volume
|
|
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
|
1000 1.9572355 -0.00037176804 1.954689 0.017979461 98945.011
|
|
2000 2.0686234 -0.0010137498 2.0653112 0.01947028 96310.014
|
|
3000 2.1785689 0.0049562211 2.1811045 0.029298361 68537.78
|
|
4000 2.200053 0.00039100896 2.1979995 0.048071724 42672.579
|
|
5000 2.1407629 0.016107891 2.1544922 0.076141723 28576.1
|
|
6000 2.1131348 0.00051000844 2.1112968 0.095061489 21598.174
|
|
7000 2.0735911 0.011894403 2.0831815 0.11729552 17864.933
|
|
8000 2.0619661 0.0060168177 2.0656919 0.1295732 15547.781
|
|
9000 2.0595354 0.0024157411 2.0596627 0.14657861 13836.694
|
|
10000 2.0425447 0.018278949 2.0585541 0.1740235 12474.354
|
|
11000 2.0460068 0.012079252 2.0558127 0.19227728 11392.874
|
|
12000 2.0372027 0.019110617 2.0540498 0.21648482 10523.896
|
|
13000 2.0416804 0.015790699 2.0552026 0.24604625 9785.1314
|
|
14000 2.0466943 0.0064454505 2.0508656 0.22777839 9165.8411
|
|
15000 2.0436536 0.015576669 2.0569595 0.28266826 8582.5053
|
|
16000 2.0335541 0.01998798 2.0512825 0.2894612 8114.5044
|
|
17000 2.0109406 0.039132968 2.0478392 0.34665262 7758.9312
|
|
18000 2.016964 0.038362354 2.0530852 0.37108874 7399.6774
|
|
19000 2.0399584 0.012731426 2.0504232 0.32979629 7081.8066
|
|
20000 2.0260154 0.027880228 2.0516445 0.36371005 6812.6037
|
|
21000 2.0321966 0.023814364 2.053753 0.36376888 6556.4552
|
|
22000 1.9850947 0.072749763 2.0556388 0.52542507 6293.5003
|
|
23000 2.0360536 0.02395391 2.0577452 0.42540507 6061.6557
|
|
24000 2.0237181 0.032711377 2.0541809 0.43998497 5883.2886
|
|
25000 2.0145711 0.042376354 2.0547091 0.54706192 5715.4423
|
|
26000 2.00533 0.049986982 2.0530888 0.55453953 5564.0132
|
|
27000 2.0266398 0.035044901 2.0594329 0.51842026 5431.0259
|
|
28000 2.0321757 0.029913711 2.0598314 0.49663872 5305.2909
|
|
29000 1.9964359 0.066498777 2.0607164 0.56461185 5174.9947
|
|
30000 1.982908 0.082624709 2.0633294 0.65815484 5046.1903
|
|
31000 2.0141773 0.049027808 2.0609671 0.58512256 4980.1474
|
|
32000 1.9938427 0.076695158 2.0683225 0.64309333 4844.0907
|
|
33000 2.012869 0.054851302 2.0654838 0.63073652 4749.9868
|
|
34000 1.9867827 0.083467738 2.0680429 0.7840696 4656.3038
|
|
35000 2.0013706 0.067630614 2.0667775 0.72991936 4566.7052
|
|
36000 2.0106349 0.063148106 2.071549 0.73927159 4495.7351
|
|
37000 2.0245299 0.053399546 2.07568 0.7189467 4423.018
|
|
38000 2.0133929 0.062427506 2.0735833 0.74002573 4351.9277
|
|
39000 1.9874796 0.088021324 2.0732926 0.79349127 4293.1815
|
|
40000 2.0240342 0.057908137 2.0796935 0.75182186 4235.9306
|
|
41000 1.9973584 0.077969812 2.0731089 0.83868109 4218.8397
|
|
42000 2.0034131 0.079826384 2.0810134 0.78010078 4179.2254
|
|
43000 2.0438594 0.047617472 2.0892059 0.77402823 4089.0577
|
|
44000 2.021871 0.066506327 2.0861308 0.82593265 3999.9932
|
|
45000 2.0052391 0.07876379 2.0817748 0.84100298 3958.8163
|
|
46000 2.0163501 0.073621087 2.0877308 0.8621767 3920.4982
|
|
47000 2.020619 0.067706551 2.0860804 0.92651509 3885.827
|
|
48000 2.0168306 0.082111421 2.0967011 0.9214563 3829.1155
|
|
49000 2.0007804 0.098241181 2.0967985 0.93140657 3755.3901
|
|
50000 2.0213773 0.071280328 2.0904116 0.9408025 3734.5105
|
|
Loop time of 3.45766 on 4 procs for 50000 steps with 900 atoms
|
|
|
|
Pair time (%) = 1.04423 (30.2006)
|
|
Neigh time (%) = 0.340227 (9.8398)
|
|
Comm time (%) = 0.816549 (23.6156)
|
|
Outpt time (%) = 0.000828743 (0.0239683)
|
|
Other time (%) = 1.25582 (36.32)
|
|
|
|
Nlocal: 225 ave 234 max 208 min
|
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
Nghost: 305.25 ave 313 max 299 min
|
|
Histogram: 1 0 0 1 1 0 0 0 0 1
|
|
Neighs: 1501.75 ave 1627 max 1408 min
|
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
|
|
Total # of neighbors = 6007
|
|
Ave neighs/atom = 6.67444
|
|
Neighbor list builds = 3071
|
|
Dangerous builds = 0
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|