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lammps/examples/obstacle/log.obstacle.22Jun07.liberty.4
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LAMMPS (22 June 2007)
# 2d LJ obstacle flow
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 40 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
4 by 1 by 1 processor grid
create_atoms 1 box
Created 840 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
120 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
120 atoms in group upper
group boundary union lower upper
240 atoms in group boundary
group flow subtract all boundary
600 atoms in group flow
set group lower type 2
120 settings made for type
set group upper type 3
120 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
# Poiselle 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 -0.5 0.0
fix 6 flow addforce 1.0 0.0 0.0
# 2 obstacles
region void1 sphere 10 4 0 3
delete_atoms region void1
Deleted 35 atoms, new total = 805
region void2 sphere 20 7 0 3
delete_atoms region void2
Deleted 35 atoms, new total = 770
fix 7 flow indent 100 sphere 10 4 0 4
fix 8 flow indent 100 sphere 20 7 0 4
fix 9 all enforce2d
# Run
timestep 0.003
thermo 1000
thermo_modify temp mobile
dump 1 all atom 100 dump.obstacle
#dump 1 all custom 100 dump.custom tag type x y z vx vy
run 25000
Memory usage per processor = 1.44234 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0006918 0 0 0.68683847 0.48039951 733.92473
1000 1 -0.3603446 0 0.32601904 1.5725867 779.90508
2000 1 -0.42832732 0 0.25803632 1.3587382 813.11821
3000 1 -0.47232806 0 0.21403558 1.4341388 844.88084
4000 1 -0.52763648 0 0.15872716 1.5459739 875.13499
5000 1 -0.48314311 0 0.20322052 1.4357888 907.02154
6000 1 -0.472141 0 0.21422264 1.3030726 924.98416
7000 1 -0.44830722 0 0.23805641 1.2882909 928.95817
8000 1 -0.43371728 0 0.25264635 1.132775 927.35692
9000 1 -0.41463177 0 0.27173186 1.1209309 921.76003
10000 1 -0.38315652 0 0.30320712 1.0966664 922.24088
11000 1 -0.37156486 0 0.31479878 1.1423804 919.78903
12000 1 -0.3742195 0 0.31214414 1.0593775 928.05099
13000 1 -0.38124076 0 0.30512288 1.1256769 929.73097
14000 1 -0.38555026 0 0.30081337 1.0946739 933.53885
15000 1 -0.40703488 0 0.27932876 1.0764066 930.2934
16000 1 -0.3725232 0 0.31384044 1.0011147 931.1519
17000 1 -0.38470452 0 0.30165912 0.99838577 928.91833
18000 1 -0.40199729 0 0.28436634 1.0888096 932.68523
19000 1 -0.37259199 0 0.31377165 0.97032094 938.58622
20000 1 -0.44719826 0 0.23916537 1.0118322 936.68972
21000 1 -0.39518804 0 0.29117559 1.0584198 935.59526
22000 1 -0.36368989 0 0.32267374 1.0593392 935.25352
23000 1 -0.41084354 0 0.27552009 0.9952792 936.90123
24000 1 -0.39025763 0 0.29610601 1.014413 941.44567
25000 1 -0.36909647 0 0.31726717 0.9812463 940.90255
Loop time of 4.74776 on 4 procs for 25000 steps with 770 atoms
Pair time (%) = 0.368852 (7.76898)
Neigh time (%) = 0.124334 (2.6188)
Comm time (%) = 1.96391 (41.365)
Outpt time (%) = 0.360654 (7.59629)
Other time (%) = 1.93001 (40.6509)
Nlocal: 192.5 ave 240 max 158 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 42.5 ave 45 max 37 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 401.25 ave 559 max 288 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 1605
Ave neighs/atom = 2.08442
Neighbor list builds = 1636
Dangerous builds = 0
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