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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13470 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-05-15 19:27:25 +00:00
parent 8177dd7612
commit 723da5079a
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examples/obstacle/log.obstacle.1Feb14.linux.1
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LAMMPS (1 Feb 2014)
# 2d LJ obstacle flow
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 40 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 840 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
120 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
120 atoms in group upper
group boundary union lower upper
240 atoms in group boundary
group flow subtract all boundary
600 atoms in group flow
set group lower type 2
120 settings made for type
set group upper type 3
120 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
# Poiselle 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 -0.5 0.0
fix 6 flow addforce 1.0 0.0 0.0
# 2 obstacles
region void1 sphere 10 4 0 3
delete_atoms region void1
Deleted 36 atoms, new total = 804
region void2 sphere 20 7 0 3
delete_atoms region void2
Deleted 35 atoms, new total = 769
fix 7 flow indent 100 sphere 10 4 0 4
fix 8 flow indent 100 sphere 20 7 0 4
fix 9 all enforce2d
# Run
timestep 0.003
thermo 1000
thermo_modify temp mobile
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
#dump 1 all atom 100 dump.obstacle
#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 25000
Memory usage per processor = 2.06342 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0027471 0 0 0.68849216 0.46317653 1143.0857
1000 1 -0.33689286 0 0.34971312 1.2905426 1286.7728
2000 1 -0.36746164 0 0.31914434 1.1668828 1313.44
3000 1 -0.52004751 0 0.16655848 1.4177739 1324.489
4000 1 -0.50683869 0 0.17976729 1.4851498 1370.896
5000 1 -0.49074513 0 0.19586085 1.2870129 1411.5513
6000 1 -0.45051896 0 0.23608702 1.2173953 1441.7581
7000 1 -0.44428914 0 0.24231685 1.2136189 1451.7268
8000 1 -0.41943736 0 0.26716862 1.0476856 1463.0805
9000 1 -0.42143857 0 0.26516741 1.1040812 1449.7584
10000 1 -0.40181705 0 0.28478893 0.97148485 1448.5974
11000 1 -0.4088962 0 0.27770978 1.1761219 1440.3567
12000 1 -0.38630717 0 0.30029881 1.0593811 1444.9934
13000 1 -0.37152911 0 0.31507687 0.98075952 1448.0726
14000 1 -0.37370096 0 0.31290502 1.0046443 1449.4749
15000 1 -0.39915937 0 0.28744662 1.0240313 1452.3583
16000 1 -0.37562636 0 0.31097963 1.0053468 1452.3514
17000 1 -0.35736161 0 0.32924437 1.070682 1452.898
18000 1 -0.38767402 0 0.29893196 1.0418661 1456.1288
19000 1 -0.38489181 0 0.30171417 1.0361798 1446.8804
20000 1 -0.39521864 0 0.29138735 1.0754044 1447.4619
21000 1 -0.37845983 0 0.30814615 1.0072922 1453.8721
22000 1 -0.40926684 0 0.27733914 1.0929362 1452.8181
23000 1 -0.3586683 0 0.32793768 1.006092 1459.6104
24000 1 -0.38908821 0 0.29751777 0.95291948 1464.8522
25000 1 -0.38890426 0 0.29770172 0.95284427 1455.9361
Loop time of 1.70272 on 1 procs for 25000 steps with 769 atoms
Pair time (%) = 0.496648 (29.1678)
Neigh time (%) = 0.140946 (8.27769)
Comm time (%) = 0.0254805 (1.49646)
Outpt time (%) = 0.000277758 (0.0163125)
Other time (%) = 1.03937 (61.0417)
Nlocal: 769 ave 769 max 769 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: 1624 ave 1624 max 1624 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1624
Ave neighs/atom = 2.11183
Neighbor list builds = 1642
Dangerous builds = 0

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examples/obstacle/log.obstacle.1Feb14.linux.4
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LAMMPS (1 Feb 2014)
# 2d LJ obstacle flow
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 40 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 840 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
120 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
120 atoms in group upper
group boundary union lower upper
240 atoms in group boundary
group flow subtract all boundary
600 atoms in group flow
set group lower type 2
120 settings made for type
set group upper type 3
120 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
# Poiselle 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 -0.5 0.0
fix 6 flow addforce 1.0 0.0 0.0
# 2 obstacles
region void1 sphere 10 4 0 3
delete_atoms region void1
Deleted 36 atoms, new total = 804
region void2 sphere 20 7 0 3
delete_atoms region void2
Deleted 35 atoms, new total = 769
fix 7 flow indent 100 sphere 10 4 0 4
fix 8 flow indent 100 sphere 20 7 0 4
fix 9 all enforce2d
# Run
timestep 0.003
thermo 1000
thermo_modify temp mobile
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
#dump 1 all atom 100 dump.obstacle
#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 25000
Memory usage per processor = 2.05581 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0004177 0 0 0.68689281 0.46210058 1143.0857
1000 1 -0.32494012 0 0.36166587 1.2240503 1282.5239
2000 1 -0.37815616 0 0.30844982 1.0642877 1312.5691
3000 1 -0.49062349 0 0.1959825 1.5239344 1322.2627
4000 1 -0.50104941 0 0.18555657 1.4605776 1367.6505
5000 1 -0.4655479 0 0.22105808 1.3317864 1406.9197
6000 1 -0.50936502 0 0.17724096 1.2130158 1424.3621
7000 1 -0.44959207 0 0.23701391 1.1070391 1443.1
8000 1 -0.42617261 0 0.26043338 1.2005043 1444.8955
9000 1 -0.41192389 0 0.2746821 1.0022569 1450.9691
10000 1 -0.40940409 0 0.27720189 0.98653582 1447.7805
11000 1 -0.4093125 0 0.27729348 1.0625786 1446.6852
12000 1 -0.41948268 0 0.26712331 1.1166793 1449.6135
13000 1 -0.38874722 0 0.29785877 0.99617473 1456.1633
14000 1 -0.40067763 0 0.28592835 0.98191459 1454.6009
15000 1 -0.39026612 0 0.29633987 1.0245506 1452.7783
16000 1 -0.39139643 0 0.29520955 1.0281029 1451.2662
17000 1 -0.37821271 0 0.30839327 1.0108601 1454.1047
18000 1 -0.37382372 0 0.31278227 0.93743647 1457.2083
19000 1 -0.3737367 0 0.31286928 1.0333603 1458.6131
20000 1 -0.37232139 0 0.31428459 1.0471568 1448.6511
21000 1 -0.40114891 0 0.28545707 1.0045402 1455.5644
22000 1 -0.36552339 0 0.32108259 0.99841802 1459.4723
23000 1 -0.35573934 0 0.33086665 0.89283563 1460.8941
24000 1 -0.3608262 0 0.32577978 1.0097641 1453.0004
25000 1 -0.36649381 0 0.32011217 0.98366691 1451.5444
Loop time of 0.843615 on 4 procs for 25000 steps with 769 atoms
Pair time (%) = 0.125471 (14.873)
Neigh time (%) = 0.0379742 (4.50136)
Comm time (%) = 0.221488 (26.2546)
Outpt time (%) = 0.000505328 (0.0599003)
Other time (%) = 0.458177 (54.3111)
Nlocal: 192.25 ave 242 max 159 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 43 ave 45 max 39 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 414 ave 588 max 284 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 1656
Ave neighs/atom = 2.15345
Neighbor list builds = 1641
Dangerous builds = 1