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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@646 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-22 23:46:37 +00:00
parent b704a82daf
commit e3fa1c4ef6
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122
examples/flow/log.flow.couette.12Feb07.liberty.4
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LAMMPS (12 Feb 2007)
# 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 box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 processor grid
create_atoms 1
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 lower atom 2
60 settings made
set upper atom 3
60 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
# 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 50 dump.flow
run 10000
Memory usage per processor = 1.44615 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.54228995 366.96236
500 1.0967867 -0.3465085 0 0.43299345 3.3754137 366.96236
1000 1 -0.36129869 0 0.3494156 3.254923 366.96236
1500 1.1299217 -0.37859354 0 0.42445794 3.0386512 366.96236
2000 1 -0.34287549 0 0.3678388 3.1412475 366.96236
2500 1.0894638 -0.38358068 0 0.3907168 2.9575357 366.96236
3000 1 -0.38250431 0 0.32820997 2.9128345 366.96236
3500 1.1577825 -0.41389292 0 0.40895962 3.0892503 366.96236
4000 1 -0.42306155 0 0.28765273 2.5216835 366.96236
4500 1.0340697 -0.39435146 0 0.34057665 2.5709158 366.96236
5000 1 -0.43445662 0 0.27625767 2.7074512 366.96236
5500 1.1091102 -0.45430683 0 0.33395366 2.451199 366.96236
6000 1 -0.41166346 0 0.29905082 2.7464633 366.96236
6500 1.0003563 -0.40533723 0 0.30563029 2.5834633 366.96236
7000 1 -0.3904519 0 0.32026238 2.5201459 366.96236
7500 1.1170747 -0.40190088 0 0.39202009 2.6487896 366.96236
8000 1 -0.46477384 0 0.24594045 2.6442771 366.96236
8500 1.1344912 -0.38276439 0 0.4235347 2.7888644 366.96236
9000 1 -0.39709912 0 0.31361516 2.4730908 366.96236
9500 0.99852413 -0.45682444 0 0.25284093 2.3290285 366.96236
10000 1 -0.45069251 0 0.26002177 2.5361799 366.96236
Loop time of 2.01982 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0898595 (4.4489)
Neigh time (%) = 0.0443295 (2.19473)
Comm time (%) = 1.36553 (67.6066)
Outpt time (%) = 0.164397 (8.13922)
Other time (%) = 0.355701 (17.6106)
Nlocal: 105 ave 115 max 96 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 40.25 ave 44 max 37 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs: 237.5 ave 296 max 179 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 950
Ave neighs/atom = 2.2619
Neighbor list builds = 984
Dangerous builds = 0

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examples/flow/log.flow.couette.12Feb07.linux.1
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LAMMPS (12 Feb 2007)
# 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 box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1
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 lower atom 2
60 settings made
set upper atom 3
60 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
# 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 50 dump.flow
run 10000
Memory usage per processor = 1.45035 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.54228995 366.96236
500 1.0604224 -0.31549525 0 0.4381621 3.1208962 366.96236
1000 1 -0.34356865 0 0.36714563 3.0305145 366.96236
1500 1.1738082 -0.382026 0 0.45221626 2.9197883 366.96236
2000 1 -0.42682511 0 0.28388918 2.8469183 366.96236
2500 1.0256109 -0.41905835 0 0.30985794 2.9371918 366.96236
3000 1 -0.47521752 0 0.23549677 2.5062527 366.96236
3500 1.1314909 -0.4206347 0 0.38353207 2.7478302 366.96236
4000 1 -0.43576251 0 0.27495178 2.6141195 366.96236
4500 1.0005992 -0.42588084 0 0.28525931 2.7421664 366.96236
5000 1 -0.42282912 0 0.28788516 2.7688981 366.96236
5500 1.0686835 -0.4761288 0 0.28339982 2.5689028 366.96236
6000 1 -0.42978507 0 0.28092922 2.6551983 366.96236
6500 1.0786904 -0.43713715 0 0.3295035 2.5141669 366.96236
7000 1 -0.4121221 0 0.29859218 2.594973 366.96236
7500 1.0939854 -0.40293252 0 0.37457856 2.6974983 366.96236
8000 1 -0.45181425 0 0.25890004 2.6049049 366.96236
8500 1.0257333 -0.400669 0 0.32833428 2.5577387 366.96236
9000 1 -0.42858125 0 0.28213304 2.5725646 366.96236
9500 1.0823613 -0.38920599 0 0.38004366 2.6543624 366.96236
10000 1 -0.42341732 0 0.28729697 2.4806728 366.96236
Loop time of 2.23208 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.69644 (31.2014)
Neigh time (%) = 0.270545 (12.1208)
Comm time (%) = 0.109265 (4.89521)
Outpt time (%) = 0.417752 (18.7158)
Other time (%) = 0.738079 (33.0669)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 50 ave 50 max 50 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 955 ave 955 max 955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 955
Ave neighs/atom = 2.27381
Neighbor list builds = 1003
Dangerous builds = 0

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examples/flow/log.flow.poiss.12Feb07.liberty.4
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LAMMPS (12 Feb 2007)
# 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 box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 processor grid
create_atoms 1
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 lower atom 2
60 settings made
set upper atom 3
60 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
# 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 = 1.44615 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.54228995 366.96236
500 1.0778761 -0.35048279 0 0.41557918 2.8792129 369.20271
1000 1 -0.38740705 0 0.32330724 2.2684877 375.93354
1500 1.2052679 -0.37768559 0 0.47891551 1.6193029 376.17118
2000 1 -0.38060118 0 0.33011311 1.4972142 371.27032
2500 1.2211446 -0.39689946 0 0.47098548 1.5612989 364.09539
3000 1 -0.46394625 0 0.24676803 1.5629864 356.17691
3500 1.2338136 -0.5721878 0 0.30470115 1.8177807 344.96808
4000 1 -0.69530976 0 0.015404522 2.3144776 333.06418
4500 1.2279548 -0.72662695 0 0.14609808 2.9985939 323.55709
5000 1 -0.81185506 0 -0.10114077 3.1833009 321.19482
5500 1.2171627 -0.73966198 0 0.12539291 2.711954 325.39659
6000 1 -0.66983997 0 0.040874311 2.1579634 329.73937
6500 1.2267682 -0.66743744 0 0.20444422 2.1114545 331.88829
7000 1 -0.64509348 0 0.065620807 1.9028431 332.49532
7500 1.2202538 -0.6816503 0 0.18560148 2.1227978 329.88213
8000 1 -0.72110847 0 -0.010394181 2.3587956 327.78501
8500 1.2103845 -0.76502979 0 0.095207788 2.5823624 325.21722
9000 1 -0.75191645 0 -0.041202164 2.4020904 324.81713
9500 1.2094179 -0.74196652 0 0.11758403 2.5289414 326.12345
10000 1 -0.7568777 0 -0.046163412 2.5601376 326.60462
Loop time of 2.55875 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0984794 (3.84874)
Neigh time (%) = 0.0253601 (0.991114)
Comm time (%) = 1.34455 (52.547)
Outpt time (%) = 0.313694 (12.2597)
Other time (%) = 0.776668 (30.3534)
Nlocal: 105 ave 106 max 103 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 43.75 ave 45 max 41 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Neighs: 276.5 ave 291 max 256 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 1106
Ave neighs/atom = 2.63333
Neighbor list builds = 553
Dangerous builds = 0

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examples/flow/log.flow.poiss.12Feb07.linux.1
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LAMMPS (12 Feb 2007)
# 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 box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1
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 lower atom 2
60 settings made
set upper atom 3
60 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
# 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 = 1.45035 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.54228995 366.96236
500 1.1036177 -0.37435595 0 0.4100009 2.6003586 369.52344
1000 1 -0.40278179 0 0.30793249 2.0566706 375.56836
1500 1.2346487 -0.41204291 0 0.46543956 1.6254791 376.55032
2000 1 -0.40773469 0 0.3029796 1.5174808 374.73899
2500 1.2225527 -0.43831258 0 0.43057311 1.538442 366.48806
3000 1 -0.49535282 0 0.21536146 1.5818917 355.29347
3500 1.2493993 -0.59973642 0 0.28822953 1.7491905 344.52279
4000 1 -0.67338979 0 0.037324493 2.0787539 332.81149
4500 1.1956948 -0.72693321 0 0.12286419 3.0234335 322.85596
5000 1 -0.74958096 0 -0.038866674 3.2864093 320.05477
5500 1.1735028 -0.73256028 0 0.10146491 2.7725647 321.70778
6000 1 -0.68197653 0 0.028737759 2.4161345 328.01856
6500 1.1989708 -0.63163198 0 0.2204937 2.0979387 331.80767
7000 1 -0.65810386 0 0.052610422 2.1889649 331.12128
7500 1.2335065 -0.65237655 0 0.22429412 2.1016554 330.36358
8000 1 -0.68661166 0 0.024102628 2.1253504 327.99967
8500 1.2297323 -0.72995326 0 0.14403503 2.4289517 324.51364
9000 1 -0.72767623 0 -0.016961948 2.4354045 323.49316
9500 1.2252226 -0.75893761 0 0.1118456 2.5476916 324.00783
10000 1 -0.73637225 0 -0.025657963 2.3491973 324.64848
Loop time of 2.7534 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.762382 (27.6888)
Neigh time (%) = 0.157095 (5.70549)
Comm time (%) = 0.098925 (3.59283)
Outpt time (%) = 0.84692 (30.7591)
Other time (%) = 0.888077 (32.2538)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 53 ave 53 max 53 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1128 ave 1128 max 1128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1128
Ave neighs/atom = 2.68571
Neighbor list builds = 558
Dangerous builds = 0