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lammps/examples/flow/log.flow.couette.1Oct06.linux.1
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LAMMPS (1 Oct 2006)
# 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
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)
1 by 1 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
temperature mobile flow full
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 = 1.45035 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.54228995 366.96236
500 1.0604224 -0.31549525 0 0.4381621 3.1208962 366.96236
1000 1 -0.34356865 0 0.36714563 3.0305145 366.96236
1500 1.1738082 -0.38202601 0 0.45221625 2.9197883 366.96236
2000 1 -0.42682396 0 0.28389033 2.8469301 366.96236
2500 1.024752 -0.41856176 0 0.30974413 2.9396683 366.96236
3000 1 -0.43670738 0 0.27400691 2.7241981 366.96236
3500 1.0895615 -0.42577755 0 0.34858934 2.6026891 366.96236
4000 1 -0.44573495 0 0.26497934 2.4799192 366.96236
4500 1.0711285 -0.4375466 0 0.32371976 2.8408151 366.96236
5000 1 -0.46692482 0 0.24378947 2.7249453 366.96236
5500 1.0960047 -0.497188 0 0.28175821 2.5610363 366.96236
6000 1 -0.4129622 0 0.29775209 2.3978555 366.96236
6500 1.0887159 -0.39206737 0 0.3816986 2.5437398 366.96236
7000 1 -0.36776877 0 0.34294551 2.7427873 366.96236
7500 1.1794747 -0.45276333 0 0.38550621 2.4854834 366.96236
8000 1 -0.42255618 0 0.2881581 2.5061969 366.96236
8500 1.098024 -0.45909879 0 0.32128255 2.4143874 366.96236
9000 1 -0.42247096 0 0.28824333 2.2773041 366.96236
9500 1.1248064 -0.40810854 0 0.39130741 2.1964254 366.96236
10000 1 -0.36640887 0 0.34430541 2.4787391 366.96236
Loop time of 2.20605 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.754591 (34.2056)
Neigh time (%) = 0.308539 (13.9861)
Comm time (%) = 0.107975 (4.8945)
Outpt time (%) = 0.41017 (18.593)
Other time (%) = 0.624773 (28.3209)
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: 957 ave 957 max 957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 957
Ave neighs/atom = 2.27857
Neighbor list builds = 1000
Dangerous builds = 0
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