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lammps/examples/flow/log.flow.couette.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# 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 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
# Poisseuille 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
dump 1 all atom 50 dump.flow
run 10000
Memory usage per processor = 1.68525 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371
1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371
1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371
2000 1 -0.40814279 0 0.30376197 2.923516 571.43371
2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371
3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371
3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371
4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371
4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371
5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371
5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371
6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371
6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371
7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371
7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371
8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371
8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371
9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371
9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371
10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371
Loop time of 0.603103 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.215889 (35.7964)
Neigh time (%) = 0.0685942 (11.3736)
Comm time (%) = 0.0171051 (2.83618)
Outpt time (%) = 0.141902 (23.5286)
Other time (%) = 0.159612 (26.4652)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 50 ave 50 max 50 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 955 ave 955 max 955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 955
Ave neighs/atom = 2.27381
Neighbor list builds = 992
Dangerous builds = 0
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