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lammps/examples/flow/log.flow.couette.10Sep10.linux.4
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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)
2 by 2 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 = 1.67714 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371
1000 1 -0.3731019 0 0.33880286 2.856717 571.43371
1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371
2000 1 -0.41052955 0 0.30137522 2.8657413 571.43371
2500 1.1228407 -0.37042187 0 0.4289338 2.945087 571.43371
3000 1 -0.38445437 0 0.32745039 2.5940132 571.43371
3500 0.98347805 -0.45261096 0 0.24753175 2.7993099 571.43371
4000 1 -0.4065517 0 0.30535307 2.6210066 571.43371
4500 1.1209102 -0.40962998 0 0.38835132 2.4000886 571.43371
5000 1 -0.41496008 0 0.29694469 2.4655161 571.43371
5500 0.97933303 -0.39271136 0 0.30448049 2.7152128 571.43371
6000 1 -0.3939977 0 0.31790706 2.4334363 571.43371
6500 1.0519775 -0.50040975 0 0.24849803 2.5037073 571.43371
7000 1 -0.42318431 0 0.28872046 2.467848 571.43371
7500 1.1143879 -0.41498175 0 0.37835632 2.4540473 571.43371
8000 1 -0.46010124 0 0.25180353 2.5558114 571.43371
8500 1.0240867 -0.45394562 0 0.27510657 2.4271829 571.43371
9000 1 -0.4381772 0 0.27372756 2.4112541 571.43371
9500 1.0233668 -0.40460424 0 0.32393546 2.4071091 571.43371
10000 1 -0.4130336 0 0.29887116 2.3859891 571.43371
Loop time of 0.408758 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0526227 (12.8738)
Neigh time (%) = 0.0170135 (4.16224)
Comm time (%) = 0.15774 (38.5901)
Outpt time (%) = 0.089152 (21.8104)
Other time (%) = 0.0922299 (22.5634)
Nlocal: 105 ave 113 max 93 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 41.5 ave 48 max 34 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 235.25 ave 295 max 177 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 941
Ave neighs/atom = 2.24048
Neighbor list builds = 964
Dangerous builds = 0
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