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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@647 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-22 23:47:25 +00:00
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LAMMPS (22 June 2007)
# 2d friction simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 50 0 22 -0.25 0.25
create_box 4 box
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
2 by 2 by 1 processor grid
mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
# atom regions
region lo-fixed block INF INF INF 1.1 INF INF
region lo-slab block INF INF INF 7 INF INF
region above-lo block INF INF INF 7 INF INF side out
region hi-fixed block INF INF 20.9 INF INF INF
region hi-slab block INF INF 15 INF INF INF
region below-hi block INF INF 15 INF INF INF side out
region lo-asperity sphere 32 7 0 8
region hi-asperity sphere 18 15 0 8
region lo-half-sphere intersect 2 lo-asperity above-lo
region hi-half-sphere intersect 2 hi-asperity below-hi
# create 2 surfaces with asperities
create_atoms 1 region lo-slab
Created 750 atoms
create_atoms 1 region hi-slab
Created 750 atoms
create_atoms 2 region lo-half-sphere
Created 110 atoms
create_atoms 3 region hi-half-sphere
Created 112 atoms
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
group lo region lo-slab
750 atoms in group lo
group lo type 2
860 atoms in group lo
group hi region hi-slab
750 atoms in group hi
group hi type 3
862 atoms in group hi
group lo-fixed region lo-fixed
150 atoms in group lo-fixed
group hi-fixed region hi-fixed
150 atoms in group hi-fixed
group boundary union lo-fixed hi-fixed
300 atoms in group boundary
group mobile subtract all boundary
1422 atoms in group mobile
set group lo-fixed type 4
150 settings made for type
set group hi-fixed type 4
150 settings made for type
# initial velocities
compute new mobile temp/partial 0 1 0
velocity mobile create 0.1 482748 temp new
velocity hi set 1.0 0.0 0.0 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
fix_modify 3 temp new
# Run
timestep 0.0025
thermo 1000
thermo_modify temp new
dump 1 all atom 500 dump.friction
run 20000
Memory usage per processor = 1.46023 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.1 -3.1332695 0 -3.0920674 -1.3452097 1384.4128
1000 0.088860957 -3.0636883 0 -3.0270758 0.0047805196 1384.4128
2000 0.087112073 -3.066344 0 -3.030452 -0.63632956 1384.4128
3000 0.10058239 -3.0642114 0 -3.0227694 -0.25555813 1384.4128
4000 0.093260137 -3.0555323 0 -3.0171072 -0.40761447 1384.4128
5000 0.11067201 -3.0399212 0 -2.994322 0.066689705 1384.4128
6000 0.10526463 -3.0390544 0 -2.9956832 -0.51522958 1384.4128
7000 0.11541593 -3.0403447 0 -2.992791 -0.41397003 1384.4128
8000 0.10197576 -3.0347747 0 -2.9927585 -0.5486861 1384.4128
9000 0.11134064 -3.0333357 0 -2.9874611 -0.35496419 1384.4128
10000 0.11080628 -3.0436254 0 -2.9979709 -0.46700659 1384.4128
11000 0.11943821 -3.0413975 0 -2.9921865 -0.30699848 1384.4128
12000 0.10413208 -3.0510277 0 -3.0081231 -0.36572201 1384.4128
13000 0.099296169 -3.039397 0 -2.9984849 -0.4947437 1384.4128
14000 0.10330462 -3.0420671 0 -2.9995034 -0.39995589 1384.4128
15000 0.10870951 -3.038746 0 -2.9939554 -0.50477181 1384.4128
16000 0.11417657 -3.0464982 0 -2.9994551 -0.32657064 1384.4128
17000 0.10800189 -3.047902 0 -3.0034029 -0.41936081 1384.4128
18000 0.10829723 -3.0458306 0 -3.0012098 -0.41668893 1384.4128
19000 0.10404908 -3.0526816 0 -3.0098112 -0.41121519 1384.4128
20000 0.10691019 -3.0411759 0 -2.9971266 -0.23642395 1384.4128
Loop time of 8.68844 on 4 procs for 20000 steps with 1722 atoms
Pair time (%) = 3.88408 (44.704)
Neigh time (%) = 0.210725 (2.42535)
Comm time (%) = 3.2323 (37.2023)
Outpt time (%) = 0.152017 (1.74965)
Other time (%) = 1.20932 (13.9187)
Nlocal: 430.5 ave 482 max 375 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 92 ave 117 max 76 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs: 3601.25 ave 4057 max 3129 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 14405
Ave neighs/atom = 8.36527
Neighbor list builds = 750
Dangerous builds = 0

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LAMMPS (22 June 2007)
# 2d friction simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 50 0 22 -0.25 0.25
create_box 4 box
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
1 by 1 by 1 processor grid
mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
# atom regions
region lo-fixed block INF INF INF 1.1 INF INF
region lo-slab block INF INF INF 7 INF INF
region above-lo block INF INF INF 7 INF INF side out
region hi-fixed block INF INF 20.9 INF INF INF
region hi-slab block INF INF 15 INF INF INF
region below-hi block INF INF 15 INF INF INF side out
region lo-asperity sphere 32 7 0 8
region hi-asperity sphere 18 15 0 8
region lo-half-sphere intersect 2 lo-asperity above-lo
region hi-half-sphere intersect 2 hi-asperity below-hi
# create 2 surfaces with asperities
create_atoms 1 region lo-slab
Created 750 atoms
create_atoms 1 region hi-slab
Created 750 atoms
create_atoms 2 region lo-half-sphere
Created 110 atoms
create_atoms 3 region hi-half-sphere
Created 112 atoms
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
group lo region lo-slab
750 atoms in group lo
group lo type 2
860 atoms in group lo
group hi region hi-slab
750 atoms in group hi
group hi type 3
862 atoms in group hi
group lo-fixed region lo-fixed
150 atoms in group lo-fixed
group hi-fixed region hi-fixed
150 atoms in group hi-fixed
group boundary union lo-fixed hi-fixed
300 atoms in group boundary
group mobile subtract all boundary
1422 atoms in group mobile
set group lo-fixed type 4
150 settings made for type
set group hi-fixed type 4
150 settings made for type
# initial velocities
compute new mobile temp/partial 0 1 0
velocity mobile create 0.1 482748 temp new
velocity hi set 1.0 0.0 0.0 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
fix_modify 3 temp new
# Run
timestep 0.0025
thermo 1000
thermo_modify temp new
dump 1 all atom 500 dump.friction
run 20000
Memory usage per processor = 1.53816 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.1 -3.1332695 0 -3.0920674 -1.3452097 1384.4128
1000 0.088253389 -3.0560474 0 -3.0196852 0.050420633 1384.4128
2000 0.087864125 -3.0547262 0 -3.0185243 -0.67004561 1384.4128
3000 0.10557467 -3.0607837 0 -3.0172848 -0.221612 1384.4128
4000 0.085491315 -3.0478702 0 -3.012646 -0.42154648 1384.4128
5000 0.10534884 -3.051862 0 -3.0084561 -0.087935136 1384.4128
6000 0.10556767 -3.0559544 0 -3.0124583 -0.54210169 1384.4128
7000 0.098711954 -3.0590419 0 -3.0183705 -0.42838742 1384.4128
8000 0.11529691 -3.0366296 0 -2.9891248 -0.4457814 1384.4128
9000 0.1 -3.0333227 0 -2.9921206 -0.49174903 1384.4128
10000 0.11644796 -3.04181 0 -2.993831 -0.41991946 1384.4128
11000 0.1051652 -3.0340308 0 -2.9907005 -0.61535665 1384.4128
12000 0.10761127 -3.0351207 0 -2.9907826 -0.30937044 1384.4128
13000 0.11361189 -3.0354003 0 -2.9885898 -0.44289723 1384.4128
14000 0.11530172 -3.037545 0 -2.9900383 -0.31673329 1384.4128
15000 0.098629121 -3.0397602 0 -2.9991229 -0.44569024 1384.4128
16000 0.10525229 -3.0429476 0 -2.9995815 -0.29935796 1384.4128
17000 0.10467455 -3.0381932 0 -2.9950651 -0.48920299 1384.4128
18000 0.10817926 -3.0402364 0 -2.9956643 -0.37596363 1384.4128
19000 0.10816167 -3.0452456 0 -3.0006808 -0.35822139 1384.4128
20000 0.11364667 -3.0448494 0 -2.9980246 -0.40159119 1384.4128
Loop time of 36.1633 on 1 procs for 20000 steps with 1722 atoms
Pair time (%) = 28.7323 (79.4516)
Neigh time (%) = 1.38031 (3.81689)
Comm time (%) = 0.367905 (1.01734)
Outpt time (%) = 0.372357 (1.02965)
Other time (%) = 5.31041 (14.6845)
Nlocal: 1722 ave 1722 max 1722 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 146 ave 146 max 146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 14398 ave 14398 max 14398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14398
Ave neighs/atom = 8.36121
Neighbor list builds = 728
Dangerous builds = 0