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lammps/examples/flow/log.flow.poiss.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 25 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 1.0778761 -0.35048279 0 0.41557918 2.8792129 369.20271
1000 1 -0.38740705 0 0.32330724 2.2684877 375.93354
1500 1.2052679 -0.37768559 0 0.47891551 1.6193029 376.17118
2000 1 -0.38060118 0 0.33011311 1.4972142 371.27032
2500 1.2211446 -0.39689946 0 0.47098547 1.5612989 364.09539
3000 1 -0.4663268 0 0.24438748 1.5629904 356.17692
3500 1.2338563 -0.57458788 0 0.3023314 1.8175737 344.96843
4000 1 -0.69828914 0 0.012425149 2.3062239 333.07337
4500 1.2223948 -0.68025643 0 0.18851702 3.0030445 323.53576
5000 1 -0.77041655 0 -0.059702267 3.1645089 320.77015
5500 1.206787 -0.74655306 0 0.11112772 2.6751057 324.35217
6000 1 -0.68123467 0 0.029479617 2.3163646 329.78023
6500 1.1974539 -0.67787899 0 0.17316861 2.1501471 332.21584
7000 1 -0.63878551 0 0.071928781 1.9059071 332.869
7500 1.2099494 -0.6450312 0 0.21489713 2.0613881 331.14731
8000 1 -0.662565 0 0.048149283 2.1186993 326.88679
8500 1.2200684 -0.75842085 0 0.10869919 2.566873 324.24936
9000 1 -0.72471449 0 -0.0140002 2.5966104 323.69555
9500 1.1858651 -0.72008706 0 0.12272424 2.6583911 324.95806
10000 1 -0.6877267 0 0.022987584 2.263132 327.94921
Loop time of 2.32195 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0970009 (4.17756)
Neigh time (%) = 0.026122 (1.125)
Comm time (%) = 1.20093 (51.7207)
Outpt time (%) = 0.296236 (12.758)
Other time (%) = 0.701664 (30.2187)
Nlocal: 105 ave 107 max 103 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 41.75 ave 42 max 41 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 279 ave 283 max 274 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Total # of neighbors = 1116
Ave neighs/atom = 2.65714
Neighbor list builds = 560
Dangerous builds = 0
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