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lammps/examples/flow/log.flow.poiss.22Jan08.linux.1
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LAMMPS (22 Jan 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 25 dump.flow
run 10000
Memory usage per processor = 1.68525 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.5223703 571.43371
500 1.1036177 -0.37435595 0 0.4100009 2.5048411 575.42182
1000 1 -0.40278179 0 0.30793249 1.9811241 584.83497
1500 1.2346487 -0.41204291 0 0.46543956 1.5657713 586.36408
2000 1 -0.40773469 0 0.3029796 1.46174 583.54346
2500 1.2225527 -0.43831252 0 0.43057314 1.4819315 570.69513
3000 1 -0.49535278 0 0.21536151 1.5237868 553.26289
3500 1.2493782 -0.5997175 0 0.28823343 1.6851599 536.49066
4000 1 -0.67585271 0 0.034861579 2.0031708 518.19517
4500 1.1920623 -0.75096037 0 0.096255336 2.9347272 502.79894
5000 1 -0.82965482 0 -0.11894053 3.1069174 498.40593
5500 1.1922661 -0.78951149 0 0.057849031 3.0213496 502.16585
6000 1 -0.7308371 0 -0.020122809 2.394881 511.15935
6500 1.2295832 -0.71069261 0 0.16318977 1.971859 519.77333
7000 1 -0.64017925 0 0.070535035 2.0286235 520.82147
7500 1.2330112 -0.64928351 0 0.22703517 1.899572 518.70836
8000 1 -0.62643742 0 0.084276866 1.8527516 514.8535
8500 1.2117799 -0.71296056 0 0.14826876 2.280841 506.58294
9000 1 -0.72064639 0 -0.0099321068 2.2778589 504.4823
9500 1.2309735 -0.77916374 0 0.095706684 2.3907829 498.66444
10000 1 -0.7626132 0 -0.051898912 2.4826365 501.23793
Loop time of 0.716502 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.234028 (32.6626)
Neigh time (%) = 0.0383184 (5.34798)
Comm time (%) = 0.0147507 (2.05871)
Outpt time (%) = 0.235236 (32.8312)
Other time (%) = 0.194169 (27.0996)
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: 1144 ave 1144 max 1144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1144
Ave neighs/atom = 2.72381
Neighbor list builds = 560
Dangerous builds = 0
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