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lammps/examples/flow/log.flow.poiss.12Feb07.linux.1
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LAMMPS (12 Feb 2007)
# 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 box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 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
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 = 1.45035 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.54228995 366.96236
500 1.1036177 -0.37435595 0 0.4100009 2.6003586 369.52344
1000 1 -0.40278179 0 0.30793249 2.0566706 375.56836
1500 1.2346487 -0.41204291 0 0.46543956 1.6254791 376.55032
2000 1 -0.40773469 0 0.3029796 1.5174808 374.73899
2500 1.2225527 -0.43831258 0 0.43057311 1.538442 366.48806
3000 1 -0.49535282 0 0.21536146 1.5818917 355.29347
3500 1.2493993 -0.59973642 0 0.28822953 1.7491905 344.52279
4000 1 -0.67338979 0 0.037324493 2.0787539 332.81149
4500 1.1956948 -0.72693321 0 0.12286419 3.0234335 322.85596
5000 1 -0.74958096 0 -0.038866674 3.2864093 320.05477
5500 1.1735028 -0.73256028 0 0.10146491 2.7725647 321.70778
6000 1 -0.68197653 0 0.028737759 2.4161345 328.01856
6500 1.1989708 -0.63163198 0 0.2204937 2.0979387 331.80767
7000 1 -0.65810386 0 0.052610422 2.1889649 331.12128
7500 1.2335065 -0.65237655 0 0.22429412 2.1016554 330.36358
8000 1 -0.68661166 0 0.024102628 2.1253504 327.99967
8500 1.2297323 -0.72995326 0 0.14403503 2.4289517 324.51364
9000 1 -0.72767623 0 -0.016961948 2.4354045 323.49316
9500 1.2252226 -0.75893761 0 0.1118456 2.5476916 324.00783
10000 1 -0.73637225 0 -0.025657963 2.3491973 324.64848
Loop time of 2.7534 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.762382 (27.6888)
Neigh time (%) = 0.157095 (5.70549)
Comm time (%) = 0.098925 (3.59283)
Outpt time (%) = 0.84692 (30.7591)
Other time (%) = 0.888077 (32.2538)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 53 ave 53 max 53 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1128 ave 1128 max 1128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1128
Ave neighs/atom = 2.68571
Neighbor list builds = 558
Dangerous builds = 0
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