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lammps/examples/flow/log.flow.couette.1Feb14.linux.1
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LAMMPS (1 Feb 2014)
# 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 MPI 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
# Poiseuille 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
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
#dump 1 all atom 500 dump.flow
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.2
#dump_modify 3 pad 5
run 10000
Memory usage per processor = 2.05833 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.52314537 571.54286
500 1.0644427 -0.31382888 0 0.44395296 3.0013076 571.54286
1000 1 -0.42965445 0 0.28225032 2.9612165 571.54286
1500 1.0739874 -0.41189772 0 0.35267901 2.5621951 571.54286
2000 1 -0.40814276 0 0.303762 2.9229578 571.54286
2500 1.193111 -0.38495952 0 0.46442186 2.8338993 571.54286
3000 1 -0.45584623 0 0.25605853 2.6569248 571.54286
3500 0.98858828 -0.44619629 0 0.25758441 2.6526913 571.54286
4000 1 -0.43273535 0 0.27916941 2.4570212 571.54286
4500 1.0805289 -0.34947719 0 0.41975647 2.5797635 571.54286
5000 1 -0.44623035 0 0.26567441 2.3488673 571.54286
5500 1.0821688 -0.41710054 0 0.35330058 2.6341553 571.54286
6000 1 -0.435398 0 0.27650676 2.496566 571.54286
6500 1.0788214 -0.46009514 0 0.30792295 2.3714035 571.54286
7000 1 -0.46345696 0 0.2484478 2.5780441 571.54286
7500 1.0331063 -0.436765 0 0.29870828 2.2415868 571.54286
8000 1 -0.42418776 0 0.287717 2.3469791 571.54286
8500 1.0898295 -0.42615905 0 0.3496958 2.6162262 571.54286
9000 1 -0.42341477 0 0.28849 2.5134824 571.54286
9500 1.0851884 -0.4442208 0 0.32833001 2.4872143 571.54286
10000 1 -0.39800556 0 0.3138992 2.5008138 571.54286
Loop time of 0.281453 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.123218 (43.7794)
Neigh time (%) = 0.0488372 (17.3518)
Comm time (%) = 0.00895357 (3.1812)
Outpt time (%) = 0.000183105 (0.0650572)
Other time (%) = 0.100261 (35.6226)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 48 ave 48 max 48 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 943 ave 943 max 943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 943
Ave neighs/atom = 2.24524
Neighbor list builds = 983
Dangerous builds = 0
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