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lammps/examples/flow/log.flow.couette.21May08.linux.4
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LAMMPS (21 May 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)
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 -0.41052951 0 0.30137525 2.8657415 571.43371
2500 1.1228466 -0.37043294 0 0.42892693 2.9450302 571.43371
3000 1 -0.37926849 0 0.33263627 2.5756937 571.43371
3500 1.0426371 -0.46446342 0 0.27779493 2.6309178 571.43371
4000 1 -0.43996746 0 0.2719373 2.7108953 571.43371
4500 0.97471021 -0.43234275 0 0.26155809 2.4118441 571.43371
5000 1 -0.38709789 0 0.32480687 2.6100243 571.43371
5500 1.0551901 -0.42334943 0 0.32784545 2.4333785 571.43371
6000 1 -0.45014484 0 0.26175993 2.5188073 571.43371
6500 1.0439428 -0.46442749 0 0.27876034 2.2352899 571.43371
7000 1 -0.42616126 0 0.2857435 2.4560563 571.43371
7500 1.0680429 -0.41282904 0 0.34751579 2.5532595 571.43371
8000 1 -0.44461273 0 0.26729203 2.1838508 571.43371
8500 1.0212571 -0.43065547 0 0.29638229 2.2193889 571.43371
9000 1 -0.43364252 0 0.27826224 2.4244927 571.43371
9500 1.1269004 -0.48721451 0 0.31503125 2.3601218 571.43371
10000 1 -0.50814904 0 0.20375572 2.3234126 571.43371
Loop time of 3.99854 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.064626 (1.61624)
Neigh time (%) = 0.0206351 (0.516066)
Comm time (%) = 3.09756 (77.4671)
Outpt time (%) = 0.163689 (4.0937)
Other time (%) = 0.652038 (16.3069)
Nlocal: 105 ave 116 max 93 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 40.25 ave 43 max 36 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 238.75 ave 307 max 175 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 955
Ave neighs/atom = 2.27381
Neighbor list builds = 967
Dangerous builds = 0
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