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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4711 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2010-09-06 19:26:20 +00:00
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examples/obstacle/log.obstacle.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# 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)
1 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 36 atoms, new total = 804
region void2 sphere 20 7 0 3
delete_atoms region void2
Deleted 35 atoms, new total = 769
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 id type x y z vx vy
run 25000
Memory usage per processor = 1.70365 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0027471 0 0 0.68849216 0.463265 1142.8674
1000 1 -0.33974838 0 0.3468576 1.3038702 1270.08
2000 1 -0.39015699 0 0.296449 1.3186607 1302.3377
3000 1 -0.46396074 0 0.22264524 1.4481728 1319.6122
4000 1 -0.55168245 0 0.13492354 1.4184455 1363.9273
5000 1 -0.4779618 0 0.20864418 1.2502404 1406.5295
6000 1 -0.47676997 0 0.20983601 1.2766303 1431.8586
7000 1 -0.44544558 0 0.2411604 1.1288416 1446.72
8000 1 -0.42622152 0 0.26038446 1.1899082 1445.0314
9000 1 -0.39979278 0 0.2868132 1.0493833 1445.9286
10000 1 -0.39956916 0 0.28703682 0.97028333 1446.191
11000 1 -0.40361686 0 0.28298912 1.057903 1449.2472
12000 1 -0.37544064 0 0.31116534 1.016674 1447.5937
13000 1 -0.36653621 0 0.32006977 1.0630025 1449.401
14000 1 -0.40246924 0 0.28413674 0.99129298 1452.1357
15000 1 -0.37910159 0 0.30750439 1.0060487 1450.2039
16000 1 -0.38445099 0 0.302155 1.0408416 1452.4736
17000 1 -0.38494791 0 0.30165807 1.0526188 1457.2931
18000 1 -0.41499692 0 0.27160906 1.025714 1457.7231
19000 1 -0.38006405 0 0.30654193 1.0261829 1456.6155
20000 1 -0.36822545 0 0.31838053 0.99877348 1458.3744
21000 1 -0.36767353 0 0.31893245 1.0565706 1459.1233
22000 1 -0.38042505 0 0.30618094 0.95242531 1460.1608
23000 1 -0.35760367 0 0.32900231 0.96609857 1462.1329
24000 1 -0.38579461 0 0.30081137 0.88542206 1456.1573
25000 1 -0.37757028 0 0.3090357 1.0053932 1459.734
Loop time of 3.20272 on 1 procs for 25000 steps with 769 atoms
Pair time (%) = 0.862554 (26.9319)
Neigh time (%) = 0.191959 (5.99364)
Comm time (%) = 0.0474339 (1.48105)
Outpt time (%) = 0.293291 (9.15756)
Other time (%) = 1.80748 (56.4358)
Nlocal: 769 ave 769 max 769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 42 ave 42 max 42 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1622 ave 1622 max 1622 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1622
Ave neighs/atom = 2.10923
Neighbor list builds = 1631
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 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 36 atoms, new total = 804
region void2 sphere 20 7 0 3
delete_atoms region void2
Deleted 35 atoms, new total = 769
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 id type x y z vx vy
run 25000
Memory usage per processor = 1.6747 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0004177 0 0 0.68689281 0.46218884 1142.8674
1000 1 -0.31542378 0 0.3711822 1.175277 1269.5736
2000 1 -0.41219854 0 0.27440745 1.1491113 1299.751
3000 1 -0.47091627 0 0.21568971 1.5138977 1319.4646
4000 1 -0.53350497 0 0.15310101 1.4944821 1368.5881
5000 1 -0.46292485 0 0.22368114 1.2007151 1416.2864
6000 1 -0.4840293 0 0.20257668 1.1994107 1436.0523
7000 1 -0.45403921 0 0.23256677 1.1708541 1437.7219
8000 1 -0.41159332 0 0.27501266 1.1550046 1443.6922
9000 1 -0.41547978 0 0.2711262 1.0869774 1444.7435
10000 1 -0.38872511 0 0.29788087 1.0859399 1448.9027
11000 1 -0.39658436 0 0.29002162 1.0406362 1447.3119
12000 1 -0.39586595 0 0.29074003 1.0949165 1449.8724
13000 1 -0.39435825 0 0.29224774 1.0817864 1452.2757
14000 1 -0.36990161 0 0.31670437 1.1476876 1452.7226
15000 1 -0.38474219 0 0.30186379 0.98095711 1451.4975
16000 1 -0.41415615 0 0.27244983 0.95880772 1453.0613
17000 1 -0.39042525 0 0.29618073 1.1420924 1454.0452
18000 1 -0.36705814 0 0.31954784 0.93081775 1467.6296
19000 1 -0.37593163 0 0.31067436 0.93215485 1460.1912
20000 1 -0.4112996 0 0.27530639 1.0969385 1455.308
21000 1 -0.36306488 0 0.3235411 0.98121028 1466.6771
22000 1 -0.35841364 0 0.32819234 1.0494923 1460.8771
23000 1 -0.37487432 0 0.31173166 1.0663397 1458.2961
24000 1 -0.3709832 0 0.31562279 0.98706703 1461.0666
25000 1 -0.35861879 0 0.3279872 0.98212968 1456.9008
Loop time of 7.98535 on 4 procs for 25000 steps with 769 atoms
Pair time (%) = 0.271931 (3.40537)
Neigh time (%) = 0.0604256 (0.756706)
Comm time (%) = 3.47832 (43.5588)
Outpt time (%) = 0.329306 (4.12387)
Other time (%) = 3.84537 (48.1553)
Nlocal: 192.25 ave 240 max 160 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 43.75 ave 49 max 35 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs: 402.25 ave 566 max 284 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 1609
Ave neighs/atom = 2.09233
Neighbor list builds = 1629
Dangerous builds = 0