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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-30 22:50:33 +00:00
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LAMMPS (1 Feb 2014)
# 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 MPI 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
# Poiseuille 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
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
#dump 1 all atom 500 dump.flow
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.2
#dump_modify 3 pad 5
run 10000
Memory usage per processor = 2.05833 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.52314537 571.54286
500 1.0644427 -0.31382888 0 0.44395296 3.0013076 571.54286
1000 1 -0.42965445 0 0.28225032 2.9612165 571.54286
1500 1.0739874 -0.41189772 0 0.35267901 2.5621951 571.54286
2000 1 -0.40814276 0 0.303762 2.9229578 571.54286
2500 1.193111 -0.38495952 0 0.46442186 2.8338993 571.54286
3000 1 -0.45584623 0 0.25605853 2.6569248 571.54286
3500 0.98858828 -0.44619629 0 0.25758441 2.6526913 571.54286
4000 1 -0.43273535 0 0.27916941 2.4570212 571.54286
4500 1.0805289 -0.34947719 0 0.41975647 2.5797635 571.54286
5000 1 -0.44623035 0 0.26567441 2.3488673 571.54286
5500 1.0821688 -0.41710054 0 0.35330058 2.6341553 571.54286
6000 1 -0.435398 0 0.27650676 2.496566 571.54286
6500 1.0788214 -0.46009514 0 0.30792295 2.3714035 571.54286
7000 1 -0.46345696 0 0.2484478 2.5780441 571.54286
7500 1.0331063 -0.436765 0 0.29870828 2.2415868 571.54286
8000 1 -0.42418776 0 0.287717 2.3469791 571.54286
8500 1.0898295 -0.42615905 0 0.3496958 2.6162262 571.54286
9000 1 -0.42341477 0 0.28849 2.5134824 571.54286
9500 1.0851884 -0.4442208 0 0.32833001 2.4872143 571.54286
10000 1 -0.39800556 0 0.3138992 2.5008138 571.54286
Loop time of 0.281453 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.123218 (43.7794)
Neigh time (%) = 0.0488372 (17.3518)
Comm time (%) = 0.00895357 (3.1812)
Outpt time (%) = 0.000183105 (0.0650572)
Other time (%) = 0.100261 (35.6226)
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: 943 ave 943 max 943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 943
Ave neighs/atom = 2.24524
Neighbor list builds = 983
Dangerous builds = 0

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LAMMPS (1 Feb 2014)
# 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 MPI 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
# Poiseuille 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
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
#dump 1 all atom 500 dump.flow
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.2
#dump_modify 3 pad 5
run 10000
Memory usage per processor = 2.06206 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.52314537 571.54286
500 1.0951876 -0.33403931 0 0.44562996 3.2502319 571.54286
1000 1 -0.3731019 0 0.33880286 2.8561715 571.54286
1500 1.0366879 -0.36031105 0 0.37771198 3.0196355 571.54286
2000 1 -0.41052955 0 0.30137522 2.865194 571.54286
2500 1.1228407 -0.37042187 0 0.4289338 2.9445246 571.54286
3000 1 -0.38445444 0 0.32745032 2.5935182 571.54286
3500 0.9837004 -0.45271556 0 0.24758544 2.7982195 571.54286
4000 1 -0.39733214 0 0.31457262 2.5610834 571.54286
4500 1.1185501 -0.40471335 0 0.39158777 2.4136693 571.54286
5000 1 -0.41474863 0 0.29715613 2.5475686 571.54286
5500 1.0417966 -0.3742507 0 0.36740927 2.4667154 571.54286
6000 1 -0.45012825 0 0.26177652 2.569894 571.54286
6500 1.1544519 -0.3964682 0 0.42539161 2.5635202 571.54286
7000 1 -0.44665963 0 0.26524513 2.4335307 571.54286
7500 0.97729968 -0.47377977 0 0.22196453 2.7482936 571.54286
8000 1 -0.42864525 0 0.28325951 2.3927949 571.54286
8500 1.0967901 -0.40513897 0 0.37567113 2.612602 571.54286
9000 1 -0.3847711 0 0.32713366 2.6900106 571.54286
9500 1.0085423 -0.4393538 0 0.27863229 2.4411599 571.54286
10000 1 -0.44847346 0 0.26343131 2.4997148 571.54286
Loop time of 0.163524 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0304542 (18.6237)
Neigh time (%) = 0.0127853 (7.81863)
Comm time (%) = 0.0743965 (45.4959)
Outpt time (%) = 0.00036943 (0.225918)
Other time (%) = 0.0455183 (27.8359)
Nlocal: 105 ave 115 max 94 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 40.25 ave 43 max 39 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Neighs: 235.75 ave 297 max 170 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 943
Ave neighs/atom = 2.24524
Neighbor list builds = 965
Dangerous builds = 0

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LAMMPS (1 Feb 2014)
# 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 MPI 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
# Poiseuille 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
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
#dump 1 all atom 500 dump.flow
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 10000
Memory usage per processor = 2.05833 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.52314537 571.54286
500 1.0990751 -0.36396768 0 0.41846911 2.522517 575.55806
1000 1 -0.34609791 0 0.36580685 1.9736175 584.67179
1500 1.2112861 -0.39062708 0 0.47169327 1.521881 587.24778
2000 1 -0.39956949 0 0.31233527 1.2496669 583.00676
2500 1.2236323 -0.40128446 0 0.46982521 1.4276891 570.03729
3000 1 -0.48849341 0 0.22341135 1.5091366 553.64637
3500 1.2404531 -0.63017461 0 0.25290984 1.7681313 535.22607
4000 1 -0.71551407 0 -0.003609313 2.2075137 516.73151
4500 1.2253143 -0.76279415 0 0.10951296 2.6154841 503.20466
5000 1 -0.79031519 0 -0.078410425 3.0914492 499.10917
5500 1.2025432 -0.74031121 0 0.115785 2.5889437 502.17138
6000 1 -0.64454518 0 0.067359583 2.0907022 510.47702
6500 1.2112733 -0.65703634 0 0.20527486 2.054449 515.41213
7000 1 -0.61856581 0 0.093338954 1.9843361 516.79512
7500 1.2212907 -0.67431193 0 0.19513077 1.9939559 517.17301
8000 1 -0.69966668 0 0.012238083 2.1559293 510.52934
8500 1.2245982 -0.73461969 0 0.13717758 2.4482542 506.2679
9000 1 -0.697338 0 0.014566762 2.4757604 503.86953
9500 1.1882 -0.66622491 0 0.17966032 2.3295348 505.67684
10000 1 -0.70364194 0 0.008262826 2.218568 507.64681
Loop time of 0.325207 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.13604 (41.8317)
Neigh time (%) = 0.0279303 (8.58846)
Comm time (%) = 0.00756764 (2.32702)
Outpt time (%) = 0.00018692 (0.0574773)
Other time (%) = 0.153482 (47.1953)
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: 1116 ave 1116 max 1116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1116
Ave neighs/atom = 2.65714
Neighbor list builds = 563
Dangerous builds = 0

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LAMMPS (1 Feb 2014)
# 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 MPI 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
# Poiseuille 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
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
#dump 1 all atom 500 dump.flow
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 10000
Memory usage per processor = 2.06206 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.52314537 571.54286
500 1.0758737 -0.36090417 0 0.40501541 2.7822308 575.0659
1000 1 -0.35701441 0 0.35489035 2.0575313 585.71407
1500 1.2368663 -0.37709732 0 0.50343367 1.4865879 587.193
2000 1 -0.39362939 0 0.31827537 1.4236 578.9418
2500 1.2272957 -0.423819 0 0.44989866 1.454461 570.15856
3000 1 -0.49143403 0 0.22047073 1.5345951 554.98633
3500 1.2444908 -0.59761803 0 0.28834092 1.875379 537.01606
4000 1 -0.70133161 0 0.010573147 2.1395416 521.46845
4500 1.2212352 -0.74763375 0 0.1217694 2.7598268 507.63512
5000 1 -0.7889135 0 -0.077008742 2.9809426 501.21601
5500 1.1965673 -0.78262115 0 0.069220825 2.8192028 505.3984
6000 1 -0.71434201 0 -0.0024372499 2.346053 512.05291
6500 1.203859 -0.67621716 0 0.18081576 2.1621043 518.624
7000 1 -0.66493592 0 0.046968842 1.8459166 519.01312
7500 1.2065975 -0.69903932 0 0.15994317 2.0439995 515.42888
8000 1 -0.71320172 0 -0.0012969589 2.1303566 511.98833
8500 1.2146567 -0.72062191 0 0.144098 2.4268382 504.80659
9000 1 -0.74806158 0 -0.036156822 2.5758196 502.43487
9500 1.1970932 -0.73220717 0 0.1200092 2.585169 504.06803
10000 1 -0.71105178 0 0.00085297794 2.3528576 507.92052
Loop time of 0.221735 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0346093 (15.6084)
Neigh time (%) = 0.0078088 (3.52168)
Comm time (%) = 0.0817159 (36.8529)
Outpt time (%) = 0.000392079 (0.176823)
Other time (%) = 0.097209 (43.8402)
Nlocal: 105 ave 107 max 103 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 42.75 ave 46 max 37 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Neighs: 276.5 ave 295 max 257 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Total # of neighbors = 1106
Ave neighs/atom = 2.63333
Neighbor list builds = 564
Dangerous builds = 0