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lammps/examples/flow/log.flow.couette.22Jan08.linux.1
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LAMMPS (22 Jan 2008)
# 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 0.71071429 0.5223703 571.43371
500 1.0604224 -0.31549525 0 0.4381621 3.006258 571.43371
1000 1 -0.34356865 0 0.36714563 2.9191962 571.43371
1500 1.1738082 -0.382026 0 0.45221625 2.8125373 571.43371
2000 1 -0.42682429 0 0.28389 2.7423533 571.43371
2500 1.0249762 -0.41630229 0 0.31216293 2.8311931 571.43371
3000 1 -0.415763 0 0.29495128 2.6837339 571.43371
3500 1.1483583 -0.44275044 0 0.37340417 2.5003955 571.43371
4000 1 -0.45903245 0 0.25168184 2.5138215 571.43371
4500 1.044392 -0.37885141 0 0.3634129 2.7980973 571.43371
5000 1 -0.45198477 0 0.25872952 2.3725427 571.43371
5500 1.1128857 -0.45615742 0 0.33478637 2.5476457 571.43371
6000 1 -0.44232084 0 0.26839344 2.6421628 571.43371
6500 1.1004439 -0.44788873 0 0.33421246 2.4753882 571.43371
7000 1 -0.44594794 0 0.26476635 2.1411957 571.43371
7500 0.96700164 -0.4037758 0 0.28348608 2.500408 571.43371
8000 1 -0.44011344 0 0.27060085 2.3472773 571.43371
8500 1.0317945 -0.42782829 0 0.30548278 2.6086809 571.43371
9000 1 -0.42662876 0 0.28408553 2.5753183 571.43371
9500 1.0439722 -0.43196226 0 0.3100037 2.4421759 571.43371
10000 1 -0.42551472 0 0.28519957 2.4293664 571.43371
Loop time of 0.571892 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.211723 (37.0215)
Neigh time (%) = 0.0664635 (11.6217)
Comm time (%) = 0.0170681 (2.98451)
Outpt time (%) = 0.118025 (20.6376)
Other time (%) = 0.158613 (27.7347)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 47 ave 47 max 47 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 958 ave 958 max 958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 958
Ave neighs/atom = 2.28095
Neighbor list builds = 986
Dangerous builds = 0
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