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lammps/examples/flow/log.flow.couette.1Oct06.liberty.4
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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)
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
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 = 1.44615 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 0.42445795 3.0386513 366.96236
2000 1 -0.34287377 0 0.36784052 3.1412593 366.96236
2500 1.0899881 -0.38633626 0 0.38833382 2.9555542 366.96236
3000 1 -0.39357685 0 0.31713744 2.9220544 366.96236
3500 1.0725076 -0.43228066 0 0.32996578 3.0634077 366.96236
4000 0.98425607 -0.50499218 0 0.19453267 2.6894642 366.96236
4500 1.12295 -0.43026613 0 0.36783048 2.8383488 366.96236
5000 1 -0.38936492 0 0.32134937 2.7396424 366.96236
5500 1.0704014 -0.42922975 0 0.33151984 2.9491395 366.96236
6000 1 -0.44518162 0 0.26553266 2.558761 366.96236
6500 1.027497 -0.39375667 0 0.33650011 2.6024776 366.96236
7000 1 -0.36769731 0 0.34301697 2.5197126 366.96236
7500 1.0817191 -0.41108702 0 0.35770623 2.5206643 366.96236
8000 1 -0.38737307 0 0.32334122 2.9522698 366.96236
8500 1.1947509 -0.43799992 0 0.4111266 2.5630133 366.96236
9000 1 -0.37870561 0 0.33200868 3.0568213 366.96236
9500 1.1262643 -0.38699772 0 0.41345443 2.631997 366.96236
10000 1 -0.39282605 0 0.31788823 2.7840067 366.96236
Loop time of 1.95426 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.093526 (4.78575)
Neigh time (%) = 0.0450768 (2.30659)
Comm time (%) = 1.28476 (65.7414)
Outpt time (%) = 0.177726 (9.0943)
Other time (%) = 0.353174 (18.072)
Nlocal: 105 ave 113 max 98 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 41.5 ave 44 max 39 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 239.25 ave 292 max 197 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 957
Ave neighs/atom = 2.27857
Neighbor list builds = 997
Dangerous builds = 0
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