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lammps/examples/flow/log.5Oct16.flow.couette.g++.1
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LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region box block 0 20 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
# LJ potentials
pair_style lj/cut 1.12246
pair_coeff * * 1.0 1.0 1.12246
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
60 atoms in group upper
group boundary union lower upper
120 atoms in group boundary
group flow subtract all boundary
300 atoms in group flow
set group lower type 2
60 settings made for type
set group upper type 3
60 settings made for type
# initial velocities
compute mobile flow temp
velocity flow create 1.0 482748 temp mobile
fix 1 all nve
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify 2 temp mobile
# Couette flow
velocity lower set 0.0 0.0 0.0
velocity upper set 3.0 0.0 0.0
fix 3 boundary setforce 0.0 0.0 0.0
fix 4 all enforce2d
# Poiseuille flow
#velocity boundary set 0.0 0.0 0.0
#fix 3 lower setforce 0.0 0.0 0.0
#fix 4 upper setforce 0.0 NULL 0.0
#fix 5 upper aveforce 0.0 -1.0 0.0
#fix 6 flow addforce 0.5 0.0 0.0
#fix 7 all enforce2d
# Run
timestep 0.003
thermo 500
thermo_modify temp mobile
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.2
#dump_modify 3 pad 5
run 10000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.42246
ghost atom cutoff = 1.42246
binsize = 0.71123 -> bins = 37 32 1
Memory usage per processor = 2.47395 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.52314537 571.54286
500 1.0644427 -0.31382888 0 0.44395296 3.0013076 571.54286
1000 1 -0.42965445 0 0.28225032 2.9612165 571.54286
1500 1.0739874 -0.41189772 0 0.35267901 2.5621951 571.54286
2000 1 -0.40814263 0 0.30376214 2.9229587 571.54286
2500 1.1929729 -0.38735055 0 0.46193257 2.8337691 571.54286
3000 1 -0.44542386 0 0.2664809 2.7214531 571.54286
3500 1.1553179 -0.42687142 0 0.39560493 2.5109633 571.54286
4000 1 -0.40604742 0 0.30585734 2.7055928 571.54286
4500 1.1498154 -0.44055268 0 0.37800642 2.5561154 571.54286
5000 1 -0.41742254 0 0.29448222 2.4788457 571.54286
5500 1.014604 -0.42503236 0 0.29726906 2.579664 571.54286
6000 1 -0.41264837 0 0.29925639 2.5861705 571.54286
6500 1.1443238 -0.4392768 0 0.37537274 2.2801246 571.54286
7000 1 -0.38852754 0 0.32337722 2.3294037 571.54286
7500 1.0568142 -0.42350098 0 0.32885011 2.3953589 571.54286
8000 1 -0.39343 0 0.31847477 2.5701342 571.54286
8500 1.0872157 -0.46282796 0 0.3111661 2.2892446 571.54286
9000 1 -0.402333 0 0.30957177 2.4852035 571.54286
9500 0.99889786 -0.46870263 0 0.24241751 2.3763314 571.54286
10000 1 -0.43338695 0 0.27851782 2.405424 571.54286
Loop time of 0.281614 on 1 procs for 10000 steps with 420 atoms
Performance: 9204085.735 tau/day, 35509.590 timesteps/s
100.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12437 | 0.12437 | 0.12437 | 0.0 | 44.16
Neigh | 0.062146 | 0.062146 | 0.062146 | 0.0 | 22.07
Comm | 0.0076008 | 0.0076008 | 0.0076008 | 0.0 | 2.70
Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05
Modify | 0.067444 | 0.067444 | 0.067444 | 0.0 | 23.95
Other | | 0.01991 | | | 7.07
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 46 ave 46 max 46 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 952 ave 952 max 952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 952
Ave neighs/atom = 2.26667
Neighbor list builds = 996
Dangerous builds = 0
Total wall time: 0:00:00
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