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lammps/examples/flow/log.flow.couette.21May08.linux.1
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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)
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 0.71190476 0.5232453 571.43371
500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371
1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371
1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371
2000 1 -0.40814277 0 0.30376199 2.9235162 571.43371
2500 1.1929962 -0.38734818 0 0.4619515 2.8343165 571.43371
3000 1 -0.44746792 0 0.26443684 2.6627188 571.43371
3500 1.010095 -0.40989137 0 0.30920005 2.5630541 571.43371
4000 1 -0.41152442 0 0.30038034 2.6280421 571.43371
4500 1.0014311 -0.38736161 0 0.32556193 2.4644773 571.43371
5000 1 -0.39407987 0 0.31782489 2.4614403 571.43371
5500 1.1069931 -0.45231944 0 0.3357542 2.4643506 571.43371
6000 1 -0.45436915 0 0.25753561 2.5746902 571.43371
6500 1.0330238 -0.38921069 0 0.34620389 2.7826579 571.43371
7000 1 -0.44431846 0 0.2675863 2.5673807 571.43371
7500 1.0140984 -0.46901787 0 0.25292361 2.3961693 571.43371
8000 1 -0.45965057 0 0.2522542 2.1341657 571.43371
8500 0.99284806 -0.43949501 0 0.26731825 2.3634229 571.43371
9000 1 -0.46508823 0 0.24681654 2.3230725 571.43371
9500 1.1114345 -0.4020811 0 0.3891544 2.559154 571.43371
10000 1.0176833 -0.42582303 0 0.29867054 2.5282372 571.43371
Loop time of 0.582808 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.215462 (36.9697)
Neigh time (%) = 0.0678575 (11.6432)
Comm time (%) = 0.0175343 (3.00858)
Outpt time (%) = 0.122674 (21.0489)
Other time (%) = 0.15928 (27.3297)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 52 ave 52 max 52 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 957 ave 957 max 957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 957
Ave neighs/atom = 2.27857
Neighbor list builds = 994
Dangerous builds = 0
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