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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@299 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-02-12 17:54:11 +00:00
parent 422cb3ebfd
commit f097174ccb
60 changed files with 4000 additions and 3238 deletions
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examples/obstacle/log.obstacle.12Feb07.liberty.4 Normal file
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LAMMPS (12 Feb 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 box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
4 by 1 by 1 processor grid
create_atoms 1
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 lower atom 2
120 settings made
set upper atom 3
120 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
# 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 4.94495 on 4 procs for 25000 steps with 770 atoms
Pair time (%) = 0.416176 (8.41618)
Neigh time (%) = 0.147718 (2.98725)
Comm time (%) = 2.01956 (40.8409)
Outpt time (%) = 0.358058 (7.24087)
Other time (%) = 2.00344 (40.5148)
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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LAMMPS (12 Feb 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 box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1
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 lower atom 2
120 settings made
set upper atom 3
120 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
# 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 = 1.4637 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0087541 0 0 0.69237216 0.48426997 733.92473
1000 1 -0.37498059 0 0.31138304 1.5619007 780.16609
2000 1 -0.42018277 0 0.26618087 1.381975 813.7446
3000 1 -0.49158436 0 0.19477928 1.4950838 846.60042
4000 1 -0.50974647 0 0.17661717 1.6968335 877.90837
5000 1 -0.48739676 0 0.19896688 1.372862 906.72222
6000 1 -0.45489776 0 0.23146588 1.1850408 922.1588
7000 1 -0.44298261 0 0.24338103 1.2353271 922.55214
8000 1 -0.39106076 0 0.29530287 1.2129774 923.79013
9000 1 -0.36894699 0 0.31741665 1.1022787 925.88908
10000 1 -0.40366483 0 0.28269881 1.0425088 924.55991
11000 1 -0.37662826 0 0.30973537 1.0605386 924.15634
12000 1 -0.39748408 0 0.28887956 1.1069709 926.1591
13000 1 -0.40533845 0 0.28102518 1.0999422 931.71451
14000 1 -0.39364952 0 0.29271412 0.98434706 935.98322
15000 1 -0.38545757 0 0.30090607 1.0288972 936.10741
16000 1 -0.34970581 0 0.33665783 1.0686207 939.12879
17000 1 -0.35935376 0 0.32700987 0.96188021 939.41127
18000 1 -0.38218429 0 0.30417934 0.97219528 939.42804
19000 1 -0.35002145 0 0.33634218 0.96884865 941.93045
20000 1 -0.37936966 0 0.30699398 1.0604325 935.73258
21000 1 -0.3797544 0 0.30660924 1.0525308 936.59648
22000 1 -0.37015981 0 0.31620383 1.0908613 935.05927
23000 1 -0.39940438 0 0.28695925 1.0860163 932.28118
24000 1 -0.36738604 0 0.3189776 0.97212319 936.04359
25000 1 -0.36023241 0 0.32613123 1.0971047 938.21817
Loop time of 12.2357 on 1 procs for 25000 steps with 770 atoms
Pair time (%) = 2.69352 (22.0137)
Neigh time (%) = 0.822182 (6.71956)
Comm time (%) = 0.283775 (2.31925)
Outpt time (%) = 3.9804 (32.5312)
Other time (%) = 4.45578 (36.4163)
Nlocal: 770 ave 770 max 770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 45 ave 45 max 45 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1637 ave 1637 max 1637 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1637
Ave neighs/atom = 2.12597
Neighbor list builds = 1632
Dangerous builds = 0

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LAMMPS (1 Oct 2006)
# 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
region box block 0 40 0 10 -0.25 0.25
create_box 3 box
Created box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
4 by 1 by 1 processor grid
create_atoms 1
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 lower atom 2
120 settings made
set upper atom 3
120 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
# 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 37 atoms, new total = 767
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 1.0026027 0 0 0.68692013 0.47858472 733.92473
1000 1 -0.37738477 0 0.30775213 1.5583691 784.71717
2000 1 -0.41654339 0 0.26859351 1.4383017 811.91076
3000 1 -0.457908 0 0.22722889 1.4560268 840.96593
4000 1 -0.49703654 0 0.18810036 1.6667159 875.09273
5000 1 -0.5036762 0 0.18146069 1.5201858 896.06529
6000 1 -0.46146759 0 0.22366931 1.2626363 910.96886
7000 1 -0.45319553 0 0.23194137 1.2400164 919.79024
8000 1 -0.43703324 0 0.24810365 1.1687124 917.54854
9000 1 -0.41944398 0 0.26569292 1.1506946 919.08596
10000 1 -0.38212395 0 0.30301294 1.2159701 922.73564
11000 1 -0.40131109 0 0.2838258 1.0143617 928.59439
12000 1 -0.40729865 0 0.27783825 1.1463534 927.92228
13000 1 -0.40247949 0 0.28265741 1.0362177 932.66931
14000 1 -0.40708584 0 0.27805106 1.05021 931.20813
15000 1 -0.38885172 0 0.29628518 0.97302912 932.47567
16000 1 -0.36720972 0 0.31792717 1.0900379 929.29673
17000 1 -0.38146707 0 0.30366982 1.0608592 931.83222
18000 1 -0.38710515 0 0.29803175 0.91156243 940.47326
19000 1 -0.38215507 0 0.30298183 1.049551 937.81127
20000 1 -0.33197729 0 0.35315961 0.97020648 938.40346
21000 1 -0.33775592 0 0.34738098 1.0035901 932.85086
22000 1 -0.38733229 0 0.29780461 1.0175281 926.40207
23000 1 -0.35819884 0 0.32693805 1.0468418 927.63479
24000 1 -0.36327235 0 0.32186455 1.0859266 930.98575
25000 1 -0.41296958 0 0.27216731 1.0157726 929.59365
Loop time of 4.53299 on 4 procs for 25000 steps with 767 atoms
Pair time (%) = 0.355299 (7.83807)
Neigh time (%) = 0.1305 (2.87891)
Comm time (%) = 1.82422 (40.2431)
Outpt time (%) = 0.366969 (8.09551)
Other time (%) = 1.856 (40.9444)
Nlocal: 191.75 ave 243 max 152 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 41.75 ave 45 max 40 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 405.5 ave 588 max 272 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 1622
Ave neighs/atom = 2.11473
Neighbor list builds = 1613
Dangerous builds = 0

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LAMMPS (1 Oct 2006)
# 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
region box block 0 40 0 10 -0.25 0.25
create_box 3 box
Created box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1
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 lower atom 2
120 settings made
set upper atom 3
120 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
# 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 37 atoms, new total = 767
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 = 1.46358 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0019297 0 0 0.68645902 0.47826346 733.92473
1000 1 -0.35063938 0 0.33449751 1.6522953 783.62722
2000 1 -0.4338009 0 0.25133599 1.3442754 814.00845
3000 1 -0.48560531 0 0.19953159 1.3851427 842.4322
4000 1 -0.52446917 0 0.16066773 1.534073 880.36205
5000 1 -0.46416349 0 0.22097341 1.288376 915.89876
6000 1 -0.46692642 0 0.21821047 1.2806072 927.05522
7000 1 -0.44824027 0 0.23689663 1.1691239 935.06903
8000 1 -0.44835316 0 0.23678374 1.0958272 931.19324
9000 1 -0.3927248 0 0.2924121 1.1093553 927.69772
10000 1 -0.38347162 0 0.30166528 1.0818633 923.32891
11000 1 -0.4036644 0 0.28147249 1.1190364 925.22091
12000 1 -0.37573271 0 0.30940418 1.0661954 932.99191
13000 1 -0.38127169 0 0.30386521 1.0347388 934.82878
14000 1 -0.3917136 0 0.2934233 1.0359581 934.76479
15000 1 -0.38159291 0 0.30354398 1.1029874 934.15381
16000 1 -0.36036528 0 0.32477162 0.98739828 932.69222
17000 1 -0.36939144 0 0.31574546 1.1260055 934.51009
18000 1 -0.37198742 0 0.31314948 0.95796075 935.53765
19000 1 -0.35008405 0 0.33505284 1.0525993 932.71924
20000 1 -0.3946193 0 0.2905176 1.0181298 932.72262
21000 1 -0.36508116 0 0.32005573 1.0466637 937.18711
22000 1 -0.37402575 0 0.31111115 1.0836104 933.86271
23000 1 -0.37087569 0 0.3142612 1.0454446 933.85941
24000 1 -0.37779474 0 0.30734216 1.1488903 934.78585
25000 1 -0.3530395 0 0.3320974 0.9608987 937.57522
Loop time of 11.2929 on 1 procs for 25000 steps with 767 atoms
Pair time (%) = 3.08741 (27.3394)
Neigh time (%) = 0.90573 (8.02035)
Comm time (%) = 0.344634 (3.05178)
Outpt time (%) = 0.923682 (8.17932)
Other time (%) = 6.03144 (53.4092)
Nlocal: 767 ave 767 max 767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 46 ave 46 max 46 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1643 ave 1643 max 1643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1643
Ave neighs/atom = 2.14211
Neighbor list builds = 1601
Dangerous builds = 0