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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@967 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-05 17:53:44 +00:00
parent befd8fee68
commit 133fbb4d92
87 changed files with 5902 additions and 5817 deletions
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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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examples/obstacle/log.obstacle.22Jun07.linux.1
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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)
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 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 9.91214 on 1 procs for 25000 steps with 770 atoms
Pair time (%) = 3.48576 (35.1666)
Neigh time (%) = 0.841295 (8.48752)
Comm time (%) = 0.288146 (2.907)
Outpt time (%) = 0.994089 (10.029)
Other time (%) = 4.30285 (43.4099)
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 (5 Oct 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)
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 tag type x y z vx vy
run 25000
Memory usage per processor = 1.36032 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0028598 0 0 0.68791746 0.4628783 1142.8674
1000 1 -0.37328511 0 0.31267068 1.3684627 1268.502
2000 1 -0.37505949 0 0.3108963 1.1534403 1304.1442
3000 1 -0.47919489 0 0.20676089 1.4549832 1322.0606
4000 1 -0.48849092 0 0.19746486 1.4619445 1361.4653
5000 1 -0.5158306 0 0.17012519 1.3415433 1399.8571
6000 1 -0.46839183 0 0.21756396 1.1363632 1433.3799
7000 1 -0.4934634 0 0.19249239 1.1974639 1438.8597
8000 1 -0.43365481 0 0.25230098 1.1237932 1444.8858
9000 1 -0.38250014 0 0.30345564 1.0808676 1445.4458
10000 1 -0.41296265 0 0.27299313 1.0868711 1444.8934
11000 1 -0.3906263 0 0.29532949 1.0008831 1443.6394
12000 1 -0.41935827 0 0.26659752 1.0104839 1435.183
13000 1 -0.35477192 0 0.33118387 0.94488941 1440.5498
14000 1 -0.39497861 0 0.29097718 1.072787 1435.3595
15000 1 -0.38656691 0 0.29938888 1.05116 1442.1287
16000 1 -0.37132523 0 0.31463056 1.0827132 1450.8796
17000 1 -0.37146616 0 0.31448963 1.1724883 1450.3808
18000 1 -0.38747606 0 0.29847973 1.0753661 1455.6913
19000 1 -0.37206204 0 0.31389375 1.0665364 1450.8326
20000 1 -0.39878843 0 0.28716736 1.0958347 1453.0454
21000 1 -0.36006462 0 0.32589117 0.92452983 1459.3281
22000 1 -0.36787908 0 0.3180767 0.9659935 1465.6707
23000 1 -0.36909747 0 0.31685831 0.9769748 1470.1647
24000 1 -0.38163837 0 0.30431741 0.99582238 1458.5709
25000 1 -0.38524202 0 0.30071376 0.96693615 1458.596
Loop time of 3.18151 on 1 procs for 25000 steps with 769 atoms
Pair time (%) = 0.885881 (27.8447)
Neigh time (%) = 0.198662 (6.24426)
Comm time (%) = 0.052001 (1.63448)
Outpt time (%) = 0.45079 (14.1691)
Other time (%) = 1.59418 (50.1075)
Nlocal: 769 ave 769 max 769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 43 ave 43 max 43 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1642 ave 1642 max 1642 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1642
Ave neighs/atom = 2.13524
Neighbor list builds = 1639
Dangerous builds = 0

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LAMMPS (5 Oct 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 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 tag type x y z vx vy
run 25000
Memory usage per processor = 1.33138 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0005301 0 0 0.68631944 0.46180304 1142.8674
1000 1 -0.2948784 0 0.39107738 1.1626002 1268.8767
2000 1 -0.34841619 0 0.3375396 1.1178514 1300.3744
3000 1 -0.45198006 0 0.23397572 1.5104251 1319.535
4000 1 -0.4930904 0 0.19286538 1.5054789 1359.7954
5000 1 -0.49437088 0 0.19158491 1.5038965 1397.2548
6000 1 -0.4538845 0 0.23207128 1.2100734 1429.6759
7000 1 -0.46715598 0 0.2187998 1.1832386 1441.9733
8000 1 -0.4490541 0 0.23690168 1.1504605 1441.328
9000 1 -0.41648732 0 0.26946847 1.1453723 1437.0673
10000 1 -0.3776725 0 0.30828328 1.080226 1434.3847
11000 1 -0.4189651 0 0.26699069 1.0496379 1435.2496
12000 1 -0.39688957 0 0.28906621 1.0443611 1440.7218
13000 1 -0.38977976 0 0.29617602 1.0309823 1460.2618
14000 1 -0.38124839 0 0.30470739 1.0195507 1463.0566
15000 1 -0.35208681 0 0.33386897 0.93784921 1466.2431
16000 1 -0.41112084 0 0.27483495 1.0717681 1465.3625
17000 1 -0.36742687 0 0.31852892 1.0452766 1466.8819
18000 1 -0.38418683 0 0.30176896 0.94933535 1464.1674
19000 1 -0.38168345 0 0.30427234 0.97892386 1457.3935
20000 1 -0.37778426 0 0.30817153 1.0205159 1452.8383
21000 1 -0.3778136 0 0.30814218 1.07933 1449.0972
22000 1 -0.36663586 0 0.31931993 0.93798261 1452.0117
23000 1 -0.39885464 0 0.28710115 1.0286456 1449.9107
24000 1 -0.40766765 0 0.27828813 1.138272 1451.4717
25000 1 -0.36180623 0 0.32414956 0.91494742 1464.0945
Loop time of 8.50579 on 4 procs for 25000 steps with 769 atoms
Pair time (%) = 0.268214 (3.15331)
Neigh time (%) = 0.0587357 (0.690537)
Comm time (%) = 3.79294 (44.5924)
Outpt time (%) = 0.297142 (3.49341)
Other time (%) = 4.08876 (48.0703)
Nlocal: 192.25 ave 244 max 151 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 43 ave 45 max 41 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 399.25 ave 566 max 263 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 1597
Ave neighs/atom = 2.07672
Neighbor list builds = 1638
Dangerous builds = 0