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lammps/examples/flow/log.flow.poiss.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 25 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 1.0758737 -0.36090417 0 0.40501541 2.782759 574.95676
1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492
1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385
2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266
2500 1.2272957 -0.423819 0 0.44989865 1.4547395 570.04942
3000 1 -0.49143404 0 0.22047072 1.5348968 554.87718
3500 1.2444907 -0.59761795 0 0.28834088 1.8757604 536.90691
4000 1 -0.70134359 0 0.010561171 2.1398674 521.35908
4500 1.2204821 -0.74251795 0 0.1263491 2.7628995 507.52799
5000 1 -0.77812124 0 -0.066216477 2.9593453 500.99765
5500 1.2036047 -0.76286922 0 0.093982666 2.6929974 506.25167
6000 1 -0.77204718 0 -0.060142418 2.4240012 509.91665
6500 1.2142987 -0.71937137 0 0.14509369 2.2503511 517.34969
7000 1 -0.65416249 0 0.057742269 2.147319 518.76914
7500 1.2280812 -0.68399882 0 0.19027806 2.0299907 517.0026
8000 1 -0.71589339 0 -0.0039886296 2.2415408 513.76983
8500 1.2274811 -0.70229467 0 0.17155497 2.1849604 512.25569
9000 1 -0.75920668 0 -0.047301917 2.4592389 508.74337
9500 1.2470681 -0.69158384 0 0.1962099 2.1530665 508.86868
10000 1 -0.74646656 0 -0.034561799 2.3332271 509.78267
Loop time of 4.49466 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0739097 (1.64439)
Neigh time (%) = 0.0121227 (0.269713)
Comm time (%) = 2.82285 (62.8044)
Outpt time (%) = 0.281245 (6.25731)
Other time (%) = 1.30454 (29.0242)
Nlocal: 105 ave 107 max 103 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 44.75 ave 49 max 41 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 278 ave 296 max 259 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 1112
Ave neighs/atom = 2.64762
Neighbor list builds = 565
Dangerous builds = 0
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