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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-03-26 23:02:38 +00:00
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LAMMPS (27 Mar 2011)
# 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 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
dump 1 all atom 100 dump.obstacle
#dump 1 all custom 100 dump.custom id type x y z vx vy
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 0.463265 1142.8674
1000 1 -0.33689286 0 0.34971312 1.2907615 1286.5545
2000 1 -0.36746164 0 0.31914434 1.1670767 1313.2217
3000 1 -0.52004751 0 0.16655848 1.4180076 1324.2707
4000 1 -0.50683859 0 0.17976739 1.4853867 1370.6777
5000 1 -0.49212307 0 0.19448291 1.2865932 1411.3324
6000 1 -0.45795739 0 0.22864859 1.242781 1441.6839
7000 1 -0.443252 0 0.24335398 1.2417302 1445.4704
8000 1 -0.37679433 0 0.30981165 1.1957462 1448.9419
9000 1 -0.41492237 0 0.27168361 1.0747045 1450.089
10000 1 -0.40197739 0 0.28462859 1.0279259 1456.1397
11000 1 -0.43056157 0 0.25604441 1.0722172 1449.4829
12000 1 -0.41156343 0 0.27504255 1.1499381 1452.9273
13000 1 -0.41466957 0 0.27193641 1.0548151 1455.565
14000 1 -0.41349951 0 0.27310647 1.0064325 1459.8774
15000 1 -0.4058151 0 0.28079088 0.96339054 1459.8033
16000 1 -0.37996671 0 0.30663928 1.0352366 1455.9433
17000 1 -0.35238448 0 0.3342215 0.94045311 1467.1239
18000 1 -0.39054272 0 0.29606326 1.0575731 1462.7124
19000 1 -0.36310964 0 0.32349634 0.97451832 1467.3645
20000 1 -0.37725444 0 0.30935154 0.98660138 1461.9506
21000 1 -0.37974771 0 0.30685827 0.94488958 1460.4569
22000 1 -0.35523952 0 0.33136646 1.0169815 1461.2727
23000 1 -0.36389429 0 0.32271169 1.0120096 1467.6367
24000 1 -0.40916195 0 0.27744403 0.95800623 1463.0811
25000 1 -0.39382698 0 0.292779 0.95226646 1460.6167
Loop time of 3.50378 on 1 procs for 25000 steps with 769 atoms
Pair time (%) = 0.838852 (23.9413)
Neigh time (%) = 0.201731 (5.75751)
Comm time (%) = 0.0474997 (1.35567)
Outpt time (%) = 0.516879 (14.752)
Other time (%) = 1.89882 (54.1935)
Nlocal: 769 ave 769 max 769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 44 ave 44 max 44 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1647 ave 1647 max 1647 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1647
Ave neighs/atom = 2.14174
Neighbor list builds = 1647
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# 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 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
dump 1 all atom 100 dump.obstacle
#dump 1 all custom 100 dump.custom id type x y z vx vy
run 25000
Memory usage per processor = 2.0558 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0004177 0 0 0.68689281 0.46218884 1142.8674
1000 1 -0.32494012 0 0.36166587 1.2242587 1282.3056
2000 1 -0.37815616 0 0.30844982 1.0644647 1312.3508
3000 1 -0.49062349 0 0.1959825 1.524186 1322.0444
4000 1 -0.50104961 0 0.18555637 1.4608096 1367.4322
5000 1 -0.46523216 0 0.22137383 1.3335657 1406.7051
6000 1 -0.47059773 0 0.21600825 1.2548634 1423.0902
7000 1 -0.44657953 0 0.24002645 1.106616 1436.7658
8000 1 -0.43539162 0 0.25121437 1.0742654 1442.8753
9000 1 -0.38186467 0 0.30474131 1.0117035 1447.3876
10000 1 -0.39896866 0 0.28763732 1.0524893 1446.5995
11000 1 -0.37849424 0 0.30811174 1.0893542 1442.4734
12000 1 -0.39472467 0 0.29188132 1.0838529 1443.7807
13000 1 -0.37490702 0 0.31169896 1.1173928 1457.8891
14000 1 -0.36757971 0 0.31902627 1.027341 1463.8882
15000 1 -0.40485222 0 0.28175376 1.0862575 1461.3309
16000 1 -0.38136304 0 0.30524295 1.0094705 1460.0656
17000 1 -0.37412919 0 0.3124768 0.99444621 1458.5668
18000 1 -0.36780296 0 0.31880302 0.99102309 1454.7293
19000 1 -0.36676642 0 0.31983956 0.98342341 1456.8015
20000 1 -0.39037633 0 0.29622965 1.0065285 1458.0052
21000 1 -0.37528404 0 0.31132195 0.93202146 1457.1218
22000 1 -0.40600625 0 0.28059973 1.0458453 1457.5121
23000 1 -0.37632791 0 0.31027808 0.91482419 1461.225
24000 1 -0.37066269 0 0.31594329 0.97118976 1456.6596
25000 1 -0.39711429 0 0.28949169 0.99340063 1456.4638
Loop time of 1.66526 on 4 procs for 25000 steps with 769 atoms
Pair time (%) = 0.206591 (12.4059)
Neigh time (%) = 0.0515214 (3.0939)
Comm time (%) = 0.399153 (23.9694)
Outpt time (%) = 0.211481 (12.6996)
Other time (%) = 0.796512 (47.8311)
Nlocal: 192.25 ave 234 max 156 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost: 42 ave 50 max 38 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Neighs: 405 ave 561 max 281 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 1620
Ave neighs/atom = 2.10663
Neighbor list builds = 1629
Dangerous builds = 1