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lammps/examples/colloid/log.5Oct16.colloid.g++.4
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LAMMPS (5 Oct 2016)
# 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
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13.5
ghost atom cutoff = 13.5
binsize = 1.75 -> bins = 172 172 6
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 3.66837 on 4 procs for 50000 steps with 900 atoms
Performance: 5888181.024 tau/day, 13630.049 timesteps/s
98.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0038 | 1.0256 | 1.0441 | 1.4 | 27.96
Neigh | 0.33784 | 0.35406 | 0.36994 | 2.1 | 9.65
Comm | 0.82073 | 0.85742 | 0.88285 | 2.5 | 23.37
Output | 0.00096369 | 0.0010209 | 0.0011663 | 0.3 | 0.03
Modify | 1.178 | 1.1807 | 1.1825 | 0.1 | 32.19
Other | | 0.2496 | | | 6.80
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
Total wall time: 0:00:03
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