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lammps/examples/flow/log.flow.couette.12Feb07.liberty.4
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LAMMPS (12 Feb 2007)
# 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 box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 processor grid
create_atoms 1
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 lower atom 2
60 settings made
set upper atom 3
60 settings made
# 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 = 1.44615 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.54228995 366.96236
500 1.0967867 -0.3465085 0 0.43299345 3.3754137 366.96236
1000 1 -0.36129869 0 0.3494156 3.254923 366.96236
1500 1.1299217 -0.37859354 0 0.42445794 3.0386512 366.96236
2000 1 -0.34287549 0 0.3678388 3.1412475 366.96236
2500 1.0894638 -0.38358068 0 0.3907168 2.9575357 366.96236
3000 1 -0.38250431 0 0.32820997 2.9128345 366.96236
3500 1.1577825 -0.41389292 0 0.40895962 3.0892503 366.96236
4000 1 -0.42306155 0 0.28765273 2.5216835 366.96236
4500 1.0340697 -0.39435146 0 0.34057665 2.5709158 366.96236
5000 1 -0.43445662 0 0.27625767 2.7074512 366.96236
5500 1.1091102 -0.45430683 0 0.33395366 2.451199 366.96236
6000 1 -0.41166346 0 0.29905082 2.7464633 366.96236
6500 1.0003563 -0.40533723 0 0.30563029 2.5834633 366.96236
7000 1 -0.3904519 0 0.32026238 2.5201459 366.96236
7500 1.1170747 -0.40190088 0 0.39202009 2.6487896 366.96236
8000 1 -0.46477384 0 0.24594045 2.6442771 366.96236
8500 1.1344912 -0.38276439 0 0.4235347 2.7888644 366.96236
9000 1 -0.39709912 0 0.31361516 2.4730908 366.96236
9500 0.99852413 -0.45682444 0 0.25284093 2.3290285 366.96236
10000 1 -0.45069251 0 0.26002177 2.5361799 366.96236
Loop time of 2.01982 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0898595 (4.4489)
Neigh time (%) = 0.0443295 (2.19473)
Comm time (%) = 1.36553 (67.6066)
Outpt time (%) = 0.164397 (8.13922)
Other time (%) = 0.355701 (17.6106)
Nlocal: 105 ave 115 max 96 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 40.25 ave 44 max 37 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs: 237.5 ave 296 max 179 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 950
Ave neighs/atom = 2.2619
Neighbor list builds = 984
Dangerous builds = 0
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