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2015-05-15 19:36:25 +00:00
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LAMMPS (30 Apr 2015)
# 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:445)
#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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 1.42246
Memory usage per processor = 2.47395 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 -0.40814263 0 0.30376214 2.9229587 571.54286
2500 1.1929729 -0.38735055 0 0.46193257 2.8337691 571.54286
3000 1 -0.44542386 0 0.2664809 2.7214531 571.54286
3500 1.1553179 -0.42687142 0 0.39560493 2.5109633 571.54286
4000 1 -0.40604742 0 0.30585734 2.7055928 571.54286
4500 1.1498154 -0.44055268 0 0.37800642 2.5561154 571.54286
5000 1 -0.41742254 0 0.29448222 2.4788457 571.54286
5500 1.014604 -0.42503236 0 0.29726906 2.579664 571.54286
6000 1 -0.41264837 0 0.29925639 2.5861705 571.54286
6500 1.1443238 -0.4392768 0 0.37537274 2.2801246 571.54286
7000 1 -0.38852754 0 0.32337722 2.3294037 571.54286
7500 1.0568142 -0.42350098 0 0.32885011 2.3953589 571.54286
8000 1 -0.39343 0 0.31847477 2.5701342 571.54286
8500 1.0872157 -0.46282796 0 0.3111661 2.2892446 571.54286
9000 1 -0.402333 0 0.30957177 2.4852035 571.54286
9500 0.99889786 -0.46870263 0 0.24241751 2.3763314 571.54286
10000 1 -0.43338695 0 0.27851782 2.405424 571.54286
Loop time of 0.278865 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.128583 (46.1093)
Neigh time (%) = 0.0564377 (20.2384)
Comm time (%) = 0.00781059 (2.80085)
Outpt time (%) = 0.000140905 (0.0505282)
Other time (%) = 0.0858932 (30.801)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 46 ave 46 max 46 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 952 ave 952 max 952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 952
Ave neighs/atom = 2.26667
Neighbor list builds = 996
Dangerous builds = 0

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LAMMPS (30 Apr 2015)
# 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:445)
#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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 1.42246
Memory usage per processor = 2.47768 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 -0.41052999 0 0.30137477 2.865191 571.54286
2500 1.1227078 -0.37036396 0 0.42889708 2.944809 571.54286
3000 1 -0.3831188 0 0.32878596 2.6840526 571.54286
3500 1.0822111 -0.42234615 0 0.34808509 2.8119594 571.54286
4000 1 -0.40805417 0 0.30385059 2.5977913 571.54286
4500 1.0910738 -0.37103658 0 0.40570404 2.3742519 571.54286
5000 1 -0.46702664 0 0.24487812 2.5666252 571.54286
5500 1.0411533 -0.40531814 0 0.33588386 2.5125963 571.54286
6000 1 -0.36183137 0 0.35007339 2.4382625 571.54286
6500 1.0533061 -0.38887062 0 0.360983 2.6032319 571.54286
7000 1 -0.49087253 0 0.22103223 2.4362009 571.54286
7500 1.056871 -0.42142263 0 0.33096887 2.5406254 571.54286
8000 1 -0.40440166 0 0.3075031 2.3664523 571.54286
8500 1.0340789 -0.36193981 0 0.37422586 2.4461942 571.54286
9000 1 -0.45171969 0 0.26018507 2.5525861 571.54286
9500 1.0322994 -0.40989898 0 0.32499991 2.6021234 571.54286
10000 1 -0.42489516 0 0.28700961 2.619505 571.54286
Loop time of 0.153494 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.031419 (20.4692)
Neigh time (%) = 0.0147627 (9.61775)
Comm time (%) = 0.0660726 (43.0457)
Outpt time (%) = 0.000349879 (0.227943)
Other time (%) = 0.04089 (26.6395)
Nlocal: 105 ave 113 max 97 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 39.5 ave 43 max 36 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs: 236.75 ave 287 max 183 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 947
Ave neighs/atom = 2.25476
Neighbor list builds = 966
Dangerous builds = 0

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LAMMPS (30 Apr 2015)
# 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:445)
#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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 1.42246
Memory usage per processor = 2.47395 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 -0.48849353 0 0.22341123 1.5091361 553.64637
3500 1.2404547 -0.63017551 0 0.25291012 1.768107 535.22599
4000 1 -0.71545964 0 -0.0035548789 2.2079822 516.73161
4500 1.2270239 -0.78740977 0 0.086114399 2.6094706 503.17906
5000 1 -0.8367971 0 -0.12489233 3.186175 498.73275
5500 1.2257721 -0.77200456 0 0.10062844 2.6369599 502.75573
6000 1 -0.6766551 0 0.035249665 2.2092944 512.08396
6500 1.2201203 -0.67876788 0 0.18984154 1.8784541 517.92079
7000 1 -0.68555696 0 0.026347797 1.8142356 516.44963
7500 1.2482526 -0.7345934 0 0.15404357 2.0253109 511.4042
8000 1 -0.70068231 0 0.011222455 2.1739831 504.55527
8500 1.2151375 -0.77680457 0 0.088257564 2.6264947 498.00946
9000 1 -0.74461165 0 -0.032706889 2.574656 498.14523
9500 1.2047533 -0.75768848 0 0.09998113 2.4174997 501.8877
10000 1 -0.67361996 0 0.038284798 2.2310948 507.57444
Loop time of 0.316839 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.141694 (44.7212)
Neigh time (%) = 0.0318725 (10.0595)
Comm time (%) = 0.00636196 (2.00795)
Outpt time (%) = 0.00014019 (0.0442465)
Other time (%) = 0.13677 (43.167)
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: 1124 ave 1124 max 1124 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1124
Ave neighs/atom = 2.67619
Neighbor list builds = 561
Dangerous builds = 0

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LAMMPS (30 Apr 2015)
# 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:445)
#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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 1.42246
Memory usage per processor = 2.47768 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 -0.42381899 0 0.44989866 1.454461 570.15856
3000 1 -0.49143418 0 0.22047058 1.5345944 554.98632
3500 1.2444907 -0.59761906 0 0.28833979 1.8753537 537.01597
4000 1 -0.70389808 0 0.008006681 2.1377407 521.46953
4500 1.2086391 -0.73613601 0 0.12429994 2.8118471 507.60191
5000 1 -0.82025509 0 -0.10835033 2.9561662 501.69891
5500 1.2136337 -0.75490689 0 0.10908471 2.7434794 505.27439
6000 1 -0.69627045 0 0.015634317 2.4524175 508.59669
6500 1.207632 -0.68640835 0 0.17331064 2.2238608 515.69996
7000 1 -0.69036919 0 0.02153557 2.2262384 515.59362
7500 1.2071424 -0.70836083 0 0.15100956 2.1631657 513.88454
8000 1 -0.72087298 0 -0.0089682187 2.2520771 509.87373
8500 1.2046939 -0.75634562 0 0.10128171 2.2433251 505.69974
9000 1 -0.8200207 0 -0.10811593 2.6210027 502.60511
9500 1.2167146 -0.77385956 0 0.092325373 2.5938179 500.86068
10000 1 -0.73082779 0 -0.018923029 2.735112 505.69856
Loop time of 0.178322 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.034548 (19.3739)
Neigh time (%) = 0.00862443 (4.83643)
Comm time (%) = 0.0580271 (32.5406)
Outpt time (%) = 0.000365734 (0.205097)
Other time (%) = 0.0767569 (43.0439)
Nlocal: 105 ave 106 max 103 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 44.75 ave 47 max 44 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 277 ave 296 max 255 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 1108
Ave neighs/atom = 2.6381
Neighbor list builds = 564
Dangerous builds = 0