Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/examples/colloid/log.5Oct16.colloid.g++.1
3214d639aa2elammm-devel

Last Change
Raw File

log.5Oct16.colloid.g++.1
View Options

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)
1 by 1 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 = 3.86192 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 0.016107912 2.1544922 0.076141728 28576.1
6000 2.1131357 0.00050904012 2.1112969 0.095060602 21598.175
7000 2.0717026 0.013639823 2.0830406 0.11782618 17864.757
8000 2.0557671 0.015637275 2.0691201 0.13461012 15542.602
9000 2.052181 0.011294709 2.0611955 0.15150744 13852.149
10000 2.0531753 0.005995461 2.0568894 0.17005868 12487.961
11000 2.0458212 0.013960278 2.0575083 0.18853479 11391.15
12000 2.0405323 0.01846093 2.056726 0.20856764 10532.913
13000 2.0169788 0.041436672 2.0561744 0.23593917 9743.2413
14000 2.0381291 0.017030208 2.0528947 0.23907374 9093.804
15000 2.0400498 0.010140701 2.0479238 0.27667462 8571.3248
16000 2.0280005 0.024278921 2.0500261 0.31642444 8133.8701
17000 2.0330813 0.018237365 2.0490597 0.30128788 7764.8228
18000 2.0239878 0.02723825 2.0489771 0.30818234 7455.765
19000 2.0213402 0.035515393 2.0546096 0.39654991 7096.9286
20000 2.024466 0.032163441 2.0543801 0.37550172 6782.3498
21000 2.033932 0.017240839 2.0489129 0.39674508 6520.0345
22000 2.0204921 0.033630164 2.0518773 0.41617948 6306.7194
23000 2.0103922 0.046109389 2.0542679 0.44503939 6108.8439
24000 2.0063543 0.049507774 2.0536328 0.4949354 5923.2093
25000 1.9953872 0.066107231 2.0592773 0.5424389 5746.6695
26000 2.0416248 0.020853398 2.0602097 0.46642685 5593.8186
27000 2.0280574 0.037040684 2.0628447 0.49730884 5433.376
28000 2.0039648 0.055918617 2.0576568 0.56893257 5281.5584
29000 2.0042398 0.056161548 2.0581744 0.55361133 5164.0991
30000 2.031788 0.030776854 2.0603073 0.58478846 5056.2821
31000 2.0220647 0.044025601 2.0638435 0.60571441 4939.9798
32000 2.0115578 0.0548283 2.064151 0.62749615 4859.2601
33000 1.9905768 0.071616735 2.0599817 0.64066244 4787.7818
34000 2.0209823 0.052197269 2.0709341 0.68260584 4705.5825
35000 1.995165 0.078611977 2.0715601 0.69333031 4599.9346
36000 1.994471 0.079545726 2.0718006 0.7510532 4523.7494
37000 1.9939754 0.083417982 2.0751779 0.73746747 4449.8485
38000 1.9808613 0.098188975 2.0768493 0.89305039 4362.0588
39000 2.0056223 0.070537588 2.0739314 0.75049166 4320.201
40000 2.0490165 0.033488307 2.0802281 0.71809099 4259.8017
41000 2.0170375 0.066555481 2.0813519 0.80145545 4165.276
42000 2.034609 0.050123688 2.082472 0.7318767 4099.5342
43000 2.027217 0.053657298 2.0786218 0.79779536 4050.1962
44000 2.0107551 0.07427185 2.0827928 0.88949517 4022.2995
45000 2.035579 0.054511708 2.087829 0.85058092 3982.0592
46000 1.9855666 0.1079948 2.0913552 0.96268676 3937.279
47000 1.9938397 0.095380271 2.0870046 0.94036115 3882.9266
48000 2.0056151 0.087885527 2.0912722 0.94935203 3824.2309
49000 2.0079615 0.089440768 2.0951712 0.97596247 3781.8079
50000 1.9875181 0.10628651 2.0915963 1.1315334 3749.1501
Loop time of 8.34943 on 1 procs for 50000 steps with 900 atoms
Performance: 2587004.175 tau/day, 5988.436 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.9819 | 3.9819 | 3.9819 | 0.0 | 47.69
Neigh | 1.3743 | 1.3743 | 1.3743 | 0.0 | 16.46
Comm | 0.31324 | 0.31324 | 0.31324 | 0.0 | 3.75
Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01
Modify | 2.3748 | 2.3748 | 2.3748 | 0.0 | 28.44
Other | | 0.3047 | | | 3.65
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 548 ave 548 max 548 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6073 ave 6073 max 6073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6073
Ave neighs/atom = 6.74778
Neighbor list builds = 3122
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:08
c4science · Help