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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1839 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-05-16 21:57:36 +00:00
parent fc90ae381b
commit 07ed5774a3
91 changed files with 4776 additions and 5424 deletions
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2
examples/flow/in.flow.couette
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@ -50,7 +50,7 @@ velocity upper set 3.0 0.0 0.0
fix 3 boundary setforce 0.0 0.0 0.0
fix 4 all enforce2d
# Poiseuille flow
# Poisseuille flow
#velocity boundary set 0.0 0.0 0.0
#fix 3 lower setforce 0.0 0.0 0.0

2
examples/flow/in.flow.poiss
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@ -50,7 +50,7 @@ fix_modify 2 temp mobile
#fix 3 boundary setforce 0.0 0.0 0.0
#fix 4 all enforce2d
# Poiseuille flow
# Poisseuille flow
velocity boundary set 0.0 0.0 0.0
fix 3 lower setforce 0.0 0.0 0.0

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examples/flow/log.flow.couette.21May08.linux.1 Normal file
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LAMMPS (21 May 2008)
# 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 orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
set group upper type 3
60 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
# 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 = 1.68525 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371
1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371
1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371
2000 1 -0.40814277 0 0.30376199 2.9235162 571.43371
2500 1.1929962 -0.38734818 0 0.4619515 2.8343165 571.43371
3000 1 -0.44746792 0 0.26443684 2.6627188 571.43371
3500 1.010095 -0.40989137 0 0.30920005 2.5630541 571.43371
4000 1 -0.41152442 0 0.30038034 2.6280421 571.43371
4500 1.0014311 -0.38736161 0 0.32556193 2.4644773 571.43371
5000 1 -0.39407987 0 0.31782489 2.4614403 571.43371
5500 1.1069931 -0.45231944 0 0.3357542 2.4643506 571.43371
6000 1 -0.45436915 0 0.25753561 2.5746902 571.43371
6500 1.0330238 -0.38921069 0 0.34620389 2.7826579 571.43371
7000 1 -0.44431846 0 0.2675863 2.5673807 571.43371
7500 1.0140984 -0.46901787 0 0.25292361 2.3961693 571.43371
8000 1 -0.45965057 0 0.2522542 2.1341657 571.43371
8500 0.99284806 -0.43949501 0 0.26731825 2.3634229 571.43371
9000 1 -0.46508823 0 0.24681654 2.3230725 571.43371
9500 1.1114345 -0.4020811 0 0.3891544 2.559154 571.43371
10000 1.0176833 -0.42582303 0 0.29867054 2.5282372 571.43371
Loop time of 0.582808 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.215462 (36.9697)
Neigh time (%) = 0.0678575 (11.6432)
Comm time (%) = 0.0175343 (3.00858)
Outpt time (%) = 0.122674 (21.0489)
Other time (%) = 0.15928 (27.3297)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 52 ave 52 max 52 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 = 994
Dangerous builds = 0

122
examples/flow/log.flow.couette.21May08.linux.4 Normal file
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LAMMPS (21 May 2008)
# 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 orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
set group upper type 3
60 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
# 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 = 1.67714 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371
1000 1 -0.3731019 0 0.33880286 2.856717 571.43371
1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371
2000 1 -0.41052951 0 0.30137525 2.8657415 571.43371
2500 1.1228466 -0.37043294 0 0.42892693 2.9450302 571.43371
3000 1 -0.37926849 0 0.33263627 2.5756937 571.43371
3500 1.0426371 -0.46446342 0 0.27779493 2.6309178 571.43371
4000 1 -0.43996746 0 0.2719373 2.7108953 571.43371
4500 0.97471021 -0.43234275 0 0.26155809 2.4118441 571.43371
5000 1 -0.38709789 0 0.32480687 2.6100243 571.43371
5500 1.0551901 -0.42334943 0 0.32784545 2.4333785 571.43371
6000 1 -0.45014484 0 0.26175993 2.5188073 571.43371
6500 1.0439428 -0.46442749 0 0.27876034 2.2352899 571.43371
7000 1 -0.42616126 0 0.2857435 2.4560563 571.43371
7500 1.0680429 -0.41282904 0 0.34751579 2.5532595 571.43371
8000 1 -0.44461273 0 0.26729203 2.1838508 571.43371
8500 1.0212571 -0.43065547 0 0.29638229 2.2193889 571.43371
9000 1 -0.43364252 0 0.27826224 2.4244927 571.43371
9500 1.1269004 -0.48721451 0 0.31503125 2.3601218 571.43371
10000 1 -0.50814904 0 0.20375572 2.3234126 571.43371
Loop time of 3.99854 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.064626 (1.61624)
Neigh time (%) = 0.0206351 (0.516066)
Comm time (%) = 3.09756 (77.4671)
Outpt time (%) = 0.163689 (4.0937)
Other time (%) = 0.652038 (16.3069)
Nlocal: 105 ave 116 max 93 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 40.25 ave 43 max 36 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 238.75 ave 307 max 175 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 955
Ave neighs/atom = 2.27381
Neighbor list builds = 967
Dangerous builds = 0

122
examples/flow/log.flow.couette.22Jan08.linux.1
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@ -1,122 +0,0 @@
LAMMPS (22 Jan 2008)
# 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 orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
set group upper type 3
60 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
# 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 = 1.68525 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.5223703 571.43371
500 1.0604224 -0.31549525 0 0.4381621 3.006258 571.43371
1000 1 -0.34356865 0 0.36714563 2.9191962 571.43371
1500 1.1738082 -0.382026 0 0.45221625 2.8125373 571.43371
2000 1 -0.42682429 0 0.28389 2.7423533 571.43371
2500 1.0249762 -0.41630229 0 0.31216293 2.8311931 571.43371
3000 1 -0.415763 0 0.29495128 2.6837339 571.43371
3500 1.1483583 -0.44275044 0 0.37340417 2.5003955 571.43371
4000 1 -0.45903245 0 0.25168184 2.5138215 571.43371
4500 1.044392 -0.37885141 0 0.3634129 2.7980973 571.43371
5000 1 -0.45198477 0 0.25872952 2.3725427 571.43371
5500 1.1128857 -0.45615742 0 0.33478637 2.5476457 571.43371
6000 1 -0.44232084 0 0.26839344 2.6421628 571.43371
6500 1.1004439 -0.44788873 0 0.33421246 2.4753882 571.43371
7000 1 -0.44594794 0 0.26476635 2.1411957 571.43371
7500 0.96700164 -0.4037758 0 0.28348608 2.500408 571.43371
8000 1 -0.44011344 0 0.27060085 2.3472773 571.43371
8500 1.0317945 -0.42782829 0 0.30548278 2.6086809 571.43371
9000 1 -0.42662876 0 0.28408553 2.5753183 571.43371
9500 1.0439722 -0.43196226 0 0.3100037 2.4421759 571.43371
10000 1 -0.42551472 0 0.28519957 2.4293664 571.43371
Loop time of 0.571892 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.211723 (37.0215)
Neigh time (%) = 0.0664635 (11.6217)
Comm time (%) = 0.0170681 (2.98451)
Outpt time (%) = 0.118025 (20.6376)
Other time (%) = 0.158613 (27.7347)
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: 958 ave 958 max 958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 958
Ave neighs/atom = 2.28095
Neighbor list builds = 986
Dangerous builds = 0

122
examples/flow/log.flow.couette.22Jan08.linux.4
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LAMMPS (22 Jan 2008)
# 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 orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
set group upper type 3
60 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
# 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 = 1.67714 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.5223703 571.43371
500 1.0967867 -0.3465085 0 0.43299345 3.2514265 571.43371
1000 1 -0.36129869 0 0.3494156 3.1353617 571.43371
1500 1.1299217 -0.37859354 0 0.42445794 2.9270341 571.43371
2000 1 -0.34287506 0 0.36783923 3.0258649 571.43371
2500 1.0916596 -0.3872134 0 0.38864469 2.8426168 571.43371
3000 1 -0.42816199 0 0.2825523 2.7129793 571.43371
3500 0.94744822 -0.47483071 0 0.19853427 2.7259788 571.43371
4000 1 -0.3684736 0 0.34224069 2.6328623 571.43371
4500 0.99502131 -0.37808208 0 0.32909378 2.5909215 571.43371
5000 1 -0.41230276 0 0.29841152 2.9229369 571.43371
5500 1.0560855 -0.48401682 0 0.26655822 2.472482 571.43371
6000 1 -0.4068915 0 0.30382279 2.3428133 571.43371
6500 1.0437572 -0.41914338 0 0.32266981 2.6151758 571.43371
7000 1 -0.42595992 0 0.28475437 2.3109881 571.43371
7500 1.0600587 -0.336143 0 0.41725588 2.3511832 571.43371
8000 1 -0.40369591 0 0.30701838 2.6195769 571.43371
8500 1.0750756 -0.43763885 0 0.32643275 2.2469938 571.43371
9000 1 -0.44198063 0 0.26873366 2.5250617 571.43371
9500 1.0263815 -0.43395816 0 0.29550586 2.5922753 571.43371
10000 1 -0.47197889 0 0.23873539 2.4144186 571.43371
Loop time of 4.11115 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0713452 (1.73541)
Neigh time (%) = 0.0230771 (0.561329)
Comm time (%) = 3.20043 (77.8475)
Outpt time (%) = 0.163546 (3.9781)
Other time (%) = 0.652753 (15.8776)
Nlocal: 105 ave 116 max 95 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 41.75 ave 46 max 39 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 237.5 ave 301 max 178 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 950
Ave neighs/atom = 2.2619
Neighbor list builds = 973
Dangerous builds = 0

122
examples/flow/log.flow.poiss.21May08.linux.1 Normal file
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LAMMPS (21 May 2008)
# 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 orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
set group upper type 3
60 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
# 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 = 1.68525 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0990751 -0.36396768 0 0.41846911 2.5229954 575.44891
1000 1 -0.34609791 0 0.36580685 1.9739861 584.56264
1500 1.2112861 -0.39062708 0 0.47169327 1.5221639 587.13863
2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761
2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814
3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722
3500 1.2404529 -0.63017441 0 0.25290988 1.7684925 535.11692
4000 1 -0.71550459 0 -0.0035998233 2.2080667 516.62241
4500 1.2252925 -0.76523375 0 0.10705778 2.6150526 503.09392
5000 1 -0.79183795 0 -0.079933193 3.0396463 499.00782
5500 1.2154662 -0.76641284 0 0.098883321 2.5749248 501.79835
6000 1 -0.64579024 0 0.066114526 2.1632023 511.927
6500 1.2040094 -0.67569325 0 0.18144675 1.988296 515.52367
7000 1 -0.67495483 0 0.036949936 1.8145292 515.56679
7500 1.224424 -0.70211643 0 0.16955688 1.9563915 513.39341
8000 1 -0.68750419 0 0.024400573 2.2133264 508.15889
8500 1.1991285 -0.81030024 0 0.04336508 2.5391079 501.58914
9000 1 -0.79950245 0 -0.087597685 2.5700917 498.68874
9500 1.2060053 -0.68460543 0 0.17395548 2.4774286 501.9809
10000 1 -0.7187822 0 -0.0068774412 2.1346851 507.66533
Loop time of 0.73335 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.235934 (32.1721)
Neigh time (%) = 0.0389028 (5.3048)
Comm time (%) = 0.0151122 (2.0607)
Outpt time (%) = 0.239849 (32.7059)
Other time (%) = 0.203552 (27.7565)
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: 1126 ave 1126 max 1126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1126
Ave neighs/atom = 2.68095
Neighbor list builds = 560
Dangerous builds = 0

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examples/flow/log.flow.poiss.21May08.linux.4 Normal file
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LAMMPS (21 May 2008)
# 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 orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
set group upper type 3
60 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
# 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 = 1.67714 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0758737 -0.36090417 0 0.40501541 2.782759 574.95676
1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492
1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385
2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266
2500 1.2272957 -0.423819 0 0.44989865 1.4547395 570.04942
3000 1 -0.49143404 0 0.22047072 1.5348968 554.87718
3500 1.2444907 -0.59761795 0 0.28834088 1.8757604 536.90691
4000 1 -0.70134359 0 0.010561171 2.1398674 521.35908
4500 1.2204821 -0.74251795 0 0.1263491 2.7628995 507.52799
5000 1 -0.77812124 0 -0.066216477 2.9593453 500.99765
5500 1.2036047 -0.76286922 0 0.093982666 2.6929974 506.25167
6000 1 -0.77204718 0 -0.060142418 2.4240012 509.91665
6500 1.2142987 -0.71937137 0 0.14509369 2.2503511 517.34969
7000 1 -0.65416249 0 0.057742269 2.147319 518.76914
7500 1.2280812 -0.68399882 0 0.19027806 2.0299907 517.0026
8000 1 -0.71589339 0 -0.0039886296 2.2415408 513.76983
8500 1.2274811 -0.70229467 0 0.17155497 2.1849604 512.25569
9000 1 -0.75920668 0 -0.047301917 2.4592389 508.74337
9500 1.2470681 -0.69158384 0 0.1962099 2.1530665 508.86868
10000 1 -0.74646656 0 -0.034561799 2.3332271 509.78267
Loop time of 4.49466 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0739097 (1.64439)
Neigh time (%) = 0.0121227 (0.269713)
Comm time (%) = 2.82285 (62.8044)
Outpt time (%) = 0.281245 (6.25731)
Other time (%) = 1.30454 (29.0242)
Nlocal: 105 ave 107 max 103 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 44.75 ave 49 max 41 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 278 ave 296 max 259 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 1112
Ave neighs/atom = 2.64762
Neighbor list builds = 565
Dangerous builds = 0

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examples/flow/log.flow.poiss.22Jan08.linux.1
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LAMMPS (22 Jan 2008)
# 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 orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
set group upper type 3
60 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
# 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 = 1.68525 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.5223703 571.43371
500 1.1036177 -0.37435595 0 0.4100009 2.5048411 575.42182
1000 1 -0.40278179 0 0.30793249 1.9811241 584.83497
1500 1.2346487 -0.41204291 0 0.46543956 1.5657713 586.36408
2000 1 -0.40773469 0 0.3029796 1.46174 583.54346
2500 1.2225527 -0.43831252 0 0.43057314 1.4819315 570.69513
3000 1 -0.49535278 0 0.21536151 1.5237868 553.26289
3500 1.2493782 -0.5997175 0 0.28823343 1.6851599 536.49066
4000 1 -0.67585271 0 0.034861579 2.0031708 518.19517
4500 1.1920623 -0.75096037 0 0.096255336 2.9347272 502.79894
5000 1 -0.82965482 0 -0.11894053 3.1069174 498.40593
5500 1.1922661 -0.78951149 0 0.057849031 3.0213496 502.16585
6000 1 -0.7308371 0 -0.020122809 2.394881 511.15935
6500 1.2295832 -0.71069261 0 0.16318977 1.971859 519.77333
7000 1 -0.64017925 0 0.070535035 2.0286235 520.82147
7500 1.2330112 -0.64928351 0 0.22703517 1.899572 518.70836
8000 1 -0.62643742 0 0.084276866 1.8527516 514.8535
8500 1.2117799 -0.71296056 0 0.14826876 2.280841 506.58294
9000 1 -0.72064639 0 -0.0099321068 2.2778589 504.4823
9500 1.2309735 -0.77916374 0 0.095706684 2.3907829 498.66444
10000 1 -0.7626132 0 -0.051898912 2.4826365 501.23793
Loop time of 0.716502 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.234028 (32.6626)
Neigh time (%) = 0.0383184 (5.34798)
Comm time (%) = 0.0147507 (2.05871)
Outpt time (%) = 0.235236 (32.8312)
Other time (%) = 0.194169 (27.0996)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 48 ave 48 max 48 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1144 ave 1144 max 1144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1144
Ave neighs/atom = 2.72381
Neighbor list builds = 560
Dangerous builds = 0

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examples/flow/log.flow.poiss.22Jan08.linux.4
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LAMMPS (22 Jan 2008)
# 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 orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
set group upper type 3
60 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
# 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 = 1.67714 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71071429 0.5223703 571.43371
500 1.0778761 -0.35048279 0 0.41557918 2.7734524 574.92238
1000 1 -0.38740705 0 0.32330724 2.1851606 585.40362
1500 1.2052679 -0.37768559 0 0.47891551 1.5598219 585.77368
2000 1 -0.38060118 0 0.33011311 1.4422178 578.14206
2500 1.2211447 -0.39689947 0 0.47098548 1.5039485 566.96926
3000 1 -0.46632695 0 0.24438733 1.5055761 554.63863
3500 1.2338306 -0.57219064 0 0.30471041 1.750976 537.18508
4000 1 -0.70062676 0 0.01008753 2.2214089 518.64479
4500 1.2113785 -0.71432757 0 0.14661646 2.924362 503.68263
5000 1 -0.75295272 0 -0.042238438 3.0703778 500.62274
5500 1.2231978 -0.7326692 0 0.13667498 2.4722796 507.17803
6000 1 -0.69221877 0 0.018495519 2.1186078 514.07585
6500 1.2130182 -0.64829278 0 0.21381659 2.025108 517.78662
7000 1 -0.65011103 0 0.06060326 1.9907035 517.57821
7500 1.2244611 -0.68871579 0 0.1815262 2.1613555 512.52321
8000 1 -0.70033438 0 0.010379908 2.1994922 511.09769
8500 1.2325381 -0.73996991 0 0.13601255 2.2631942 507.50923
9000 1 -0.72281872 0 -0.012104437 2.4807895 504.20901
9500 1.2301783 -0.74960296 0 0.1247023 2.4156775 505.4057
10000 1 -0.76295913 0 -0.05224484 2.3054863 506.85774
Loop time of 5.06933 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.078612 (1.55074)
Neigh time (%) = 0.0138444 (0.2731)
Comm time (%) = 3.1048 (61.2466)
Outpt time (%) = 0.311994 (6.15453)
Other time (%) = 1.56009 (30.775)
Nlocal: 105 ave 106 max 104 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 44.5 ave 46 max 43 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 277.25 ave 292 max 254 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 1109
Ave neighs/atom = 2.64048
Neighbor list builds = 558
Dangerous builds = 0