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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@23 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2006-09-27 19:50:55 +00:00
parent 24de4ed57b
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69
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# 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
region box block 0 20 0 10 -0.25 0.25
create_box 3 box
create_atoms 1
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
region 2 block INF INF 8.75 INF INF INF
group upper region 2
group boundary union lower upper
group flow subtract all boundary
set lower atom 2
set upper atom 3
# 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
# 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

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# 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
region box block 0 20 0 10 -0.25 0.25
create_box 3 box
create_atoms 1
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
region 2 block INF INF 8.75 INF INF INF
group upper region 2
group boundary union lower upper
group flow subtract all boundary
set lower atom 2
set upper atom 3
# 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
# 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

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examples/flow/log.flow.couette.1Oct06.liberty.4 Normal file
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LAMMPS (1 Oct 2006)
# 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
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
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
# 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 0.42445795 3.0386513 366.96236
2000 1 -0.34287377 0 0.36784052 3.1412593 366.96236
2500 1.0899881 -0.38633626 0 0.38833382 2.9555542 366.96236
3000 1 -0.39357685 0 0.31713744 2.9220544 366.96236
3500 1.0725076 -0.43228066 0 0.32996578 3.0634077 366.96236
4000 0.98425607 -0.50499218 0 0.19453267 2.6894642 366.96236
4500 1.12295 -0.43026613 0 0.36783048 2.8383488 366.96236
5000 1 -0.38936492 0 0.32134937 2.7396424 366.96236
5500 1.0704014 -0.42922975 0 0.33151984 2.9491395 366.96236
6000 1 -0.44518162 0 0.26553266 2.558761 366.96236
6500 1.027497 -0.39375667 0 0.33650011 2.6024776 366.96236
7000 1 -0.36769731 0 0.34301697 2.5197126 366.96236
7500 1.0817191 -0.41108702 0 0.35770623 2.5206643 366.96236
8000 1 -0.38737307 0 0.32334122 2.9522698 366.96236
8500 1.1947509 -0.43799992 0 0.4111266 2.5630133 366.96236
9000 1 -0.37870561 0 0.33200868 3.0568213 366.96236
9500 1.1262643 -0.38699772 0 0.41345443 2.631997 366.96236
10000 1 -0.39282605 0 0.31788823 2.7840067 366.96236
Loop time of 1.95426 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.093526 (4.78575)
Neigh time (%) = 0.0450768 (2.30659)
Comm time (%) = 1.28476 (65.7414)
Outpt time (%) = 0.177726 (9.0943)
Other time (%) = 0.353174 (18.072)
Nlocal: 105 ave 113 max 98 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 41.5 ave 44 max 39 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 239.25 ave 292 max 197 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 957
Ave neighs/atom = 2.27857
Neighbor list builds = 997
Dangerous builds = 0

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examples/flow/log.flow.couette.1Oct06.linux.1 Normal file
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LAMMPS (1 Oct 2006)
# 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
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
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
# 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 -0.38202601 0 0.45221625 2.9197883 366.96236
2000 1 -0.42682396 0 0.28389033 2.8469301 366.96236
2500 1.024752 -0.41856176 0 0.30974413 2.9396683 366.96236
3000 1 -0.43670738 0 0.27400691 2.7241981 366.96236
3500 1.0895615 -0.42577755 0 0.34858934 2.6026891 366.96236
4000 1 -0.44573495 0 0.26497934 2.4799192 366.96236
4500 1.0711285 -0.4375466 0 0.32371976 2.8408151 366.96236
5000 1 -0.46692482 0 0.24378947 2.7249453 366.96236
5500 1.0960047 -0.497188 0 0.28175821 2.5610363 366.96236
6000 1 -0.4129622 0 0.29775209 2.3978555 366.96236
6500 1.0887159 -0.39206737 0 0.3816986 2.5437398 366.96236
7000 1 -0.36776877 0 0.34294551 2.7427873 366.96236
7500 1.1794747 -0.45276333 0 0.38550621 2.4854834 366.96236
8000 1 -0.42255618 0 0.2881581 2.5061969 366.96236
8500 1.098024 -0.45909879 0 0.32128255 2.4143874 366.96236
9000 1 -0.42247096 0 0.28824333 2.2773041 366.96236
9500 1.1248064 -0.40810854 0 0.39130741 2.1964254 366.96236
10000 1 -0.36640887 0 0.34430541 2.4787391 366.96236
Loop time of 2.20605 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.754591 (34.2056)
Neigh time (%) = 0.308539 (13.9861)
Comm time (%) = 0.107975 (4.8945)
Outpt time (%) = 0.41017 (18.593)
Other time (%) = 0.624773 (28.3209)
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: 957 ave 957 max 957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 957
Ave neighs/atom = 2.27857
Neighbor list builds = 1000
Dangerous builds = 0

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examples/flow/log.flow.poiss.1Oct06.liberty.4 Normal file
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LAMMPS (1 Oct 2006)
# 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
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
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
# 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 0.47098547 1.5612989 364.09539
3000 1 -0.4663268 0 0.24438748 1.5629904 356.17692
3500 1.2338563 -0.57458788 0 0.3023314 1.8175737 344.96843
4000 1 -0.69828914 0 0.012425149 2.3062239 333.07337
4500 1.2223948 -0.68025643 0 0.18851702 3.0030445 323.53576
5000 1 -0.77041655 0 -0.059702267 3.1645089 320.77015
5500 1.206787 -0.74655306 0 0.11112772 2.6751057 324.35217
6000 1 -0.68123467 0 0.029479617 2.3163646 329.78023
6500 1.1974539 -0.67787899 0 0.17316861 2.1501471 332.21584
7000 1 -0.63878551 0 0.071928781 1.9059071 332.869
7500 1.2099494 -0.6450312 0 0.21489713 2.0613881 331.14731
8000 1 -0.662565 0 0.048149283 2.1186993 326.88679
8500 1.2200684 -0.75842085 0 0.10869919 2.566873 324.24936
9000 1 -0.72471449 0 -0.0140002 2.5966104 323.69555
9500 1.1858651 -0.72008706 0 0.12272424 2.6583911 324.95806
10000 1 -0.6877267 0 0.022987584 2.263132 327.94921
Loop time of 2.32195 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0970009 (4.17756)
Neigh time (%) = 0.026122 (1.125)
Comm time (%) = 1.20093 (51.7207)
Outpt time (%) = 0.296236 (12.758)
Other time (%) = 0.701664 (30.2187)
Nlocal: 105 ave 107 max 103 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 41.75 ave 42 max 41 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 279 ave 283 max 274 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Total # of neighbors = 1116
Ave neighs/atom = 2.65714
Neighbor list builds = 560
Dangerous builds = 0

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examples/flow/log.flow.poiss.1Oct06.linux.1 Normal file
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LAMMPS (1 Oct 2006)
# 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
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
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
# 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 -0.43831256 0 0.43057311 1.538442 366.48806
3000 1 -0.49535329 0 0.215361 1.5818851 355.29346
3500 1.2493652 -0.59970719 0 0.28823452 1.7494829 344.5223
4000 1 -0.67604277 0 0.034671516 2.0751068 332.82226
4500 1.1963622 -0.74392294 0 0.10634877 2.9790662 322.98092
5000 1 -0.77322139 0 -0.062507105 3.3772359 320.78002
5500 1.2048992 -0.77634312 0 0.079995929 2.9951611 324.35044
6000 1 -0.68526989 0 0.025444398 2.3511721 331.72304
6500 1.2079513 -0.59742461 0 0.26108363 1.8598207 336.52669
7000 1 -0.60208737 0 0.10862692 1.9011673 336.55357
7500 1.2390152 -0.68215629 0 0.19842954 1.9783028 333.8701
8000 1 -0.69342292 0 0.01729137 2.3176685 328.52309
8500 1.23233 -0.69508948 0 0.18074504 2.4605225 324.4685
9000 1 -0.78017888 0 -0.069464593 2.5102443 323.83769
9500 1.2049045 -0.78839912 0 0.067943719 2.6572163 323.67252
10000 1 -0.72912664 0 -0.018412351 2.4438564 325.74175
Loop time of 2.71301 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.850197 (31.3377)
Neigh time (%) = 0.171296 (6.31386)
Comm time (%) = 0.096819 (3.56869)
Outpt time (%) = 0.824351 (30.3851)
Other time (%) = 0.770352 (28.3947)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 47 ave 47 max 47 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1117 ave 1117 max 1117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1117
Ave neighs/atom = 2.65952
Neighbor list builds = 558
Dangerous builds = 0