forked from lijiext/lammps
165 lines
5.6 KiB
Groff
165 lines
5.6 KiB
Groff
LAMMPS (15 Feb 2016)
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# 2d friction simulation
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dimension 2
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boundary p s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.9
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Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
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region box block 0 50 0 22 -0.25 0.25
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create_box 4 box
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Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
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2 by 2 by 1 MPI processor grid
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mass 1 1.0
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mass 2 1.0
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mass 3 1.0
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mass 4 1.0
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# atom regions
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region lo-fixed block INF INF INF 1.1 INF INF
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region lo-slab block INF INF INF 7 INF INF
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region above-lo block INF INF INF 7 INF INF side out
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region hi-fixed block INF INF 20.9 INF INF INF
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region hi-slab block INF INF 15 INF INF INF
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region below-hi block INF INF 15 INF INF INF side out
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region lo-asperity sphere 32 7 0 8
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region hi-asperity sphere 18 15 0 8
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region lo-half-sphere intersect 2 lo-asperity above-lo
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region hi-half-sphere intersect 2 hi-asperity below-hi
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# create 2 surfaces with asperities
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create_atoms 1 region lo-slab
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Created 750 atoms
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create_atoms 1 region hi-slab
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Created 750 atoms
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create_atoms 2 region lo-half-sphere
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Created 112 atoms
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create_atoms 3 region hi-half-sphere
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Created 112 atoms
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# LJ potentials
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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# define groups
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group lo region lo-slab
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750 atoms in group lo
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group lo type 2
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862 atoms in group lo
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group hi region hi-slab
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750 atoms in group hi
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group hi type 3
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862 atoms in group hi
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group lo-fixed region lo-fixed
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150 atoms in group lo-fixed
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group hi-fixed region hi-fixed
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150 atoms in group hi-fixed
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group boundary union lo-fixed hi-fixed
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300 atoms in group boundary
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group mobile subtract all boundary
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1424 atoms in group mobile
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set group lo-fixed type 4
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150 settings made for type
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set group hi-fixed type 4
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150 settings made for type
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# initial velocities
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compute new mobile temp/partial 0 1 0
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velocity mobile create 0.1 482748 temp new
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velocity hi set 1.0 0.0 0.0 sum yes
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# fixes
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fix 1 all nve
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fix 2 boundary setforce 0.0 0.0 0.0
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fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
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fix_modify 3 temp new
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fix 4 all enforce2d
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# Run
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timestep 0.0025
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thermo 1000
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thermo_modify temp new
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WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
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#dump 1 all atom 500 dump.friction
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#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 5
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#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 5
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run 20000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4 -> bins = 41 31 1
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Memory usage per processor = 2.47775 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333
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1000 0.081958665 -3.0927273 0 -3.0589265 -0.021846131 2444.9333
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2000 0.082641883 -3.0850764 0 -3.0509938 -0.44960195 2444.9333
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3000 0.092293442 -3.0748001 0 -3.0367371 -0.25353161 2444.9333
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4000 0.096012911 -3.0565129 0 -3.0169159 -0.027669541 2444.9333
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5000 0.1 -3.0465555 0 -3.0053142 -0.099323956 2444.9333
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6000 0.11642983 -3.0390782 0 -2.991061 -0.21034609 2444.9333
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7000 0.11597774 -3.0331763 0 -2.9853456 -0.46345898 2444.9333
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8000 0.11937908 -3.0305561 0 -2.9813227 -0.3077312 2444.9333
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9000 0.11110633 -3.0274042 0 -2.9815825 -0.52435329 2444.9333
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10000 0.11593138 -3.0164989 0 -2.9686873 -0.36943466 2444.9333
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11000 0.11066412 -3.0156369 0 -2.9699976 -0.46759658 2444.9333
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12000 0.10383247 -3.0199664 0 -2.9771445 -0.27390498 2444.9333
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13000 0.11288647 -3.027191 0 -2.9806352 -0.38261516 2444.9333
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14000 0.10587004 -3.0302799 0 -2.9866177 -0.20888958 2444.9333
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15000 0.11092262 -3.0308702 0 -2.9851243 -0.37310523 2444.9333
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16000 0.11258624 -3.0421958 0 -2.9957638 -0.27895709 2444.9333
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17000 0.10980848 -3.0388353 0 -2.9935488 -0.31492687 2444.9333
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18000 0.11125763 -3.0392991 0 -2.993415 -0.30414022 2444.9333
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19000 0.11673298 -3.0405242 0 -2.992382 -0.34902574 2444.9333
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20000 0.11753441 -3.0437232 0 -2.9952505 -0.31244935 2444.9333
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Loop time of 1.96189 on 4 procs for 20000 steps with 1724 atoms
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Performance: 2201963.286 tau/day, 10194.274 timesteps/s
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99.3% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 1.0666 | 1.2376 | 1.4382 | 12.1 | 63.08
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Neigh | 0.072524 | 0.085115 | 0.099557 | 3.4 | 4.34
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Comm | 0.16011 | 0.38337 | 0.56903 | 24.0 | 19.54
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Output | 0.00041413 | 0.00043744 | 0.0005033 | 0.2 | 0.02
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Modify | 0.12679 | 0.14438 | 0.15946 | 3.2 | 7.36
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Other | | 0.111 | | | 5.66
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Nlocal: 431 ave 495 max 377 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Nghost: 96 ave 125 max 74 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Neighs: 3597.75 ave 4233 max 3149 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Total # of neighbors = 14391
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Ave neighs/atom = 8.34745
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Neighbor list builds = 704
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Dangerous builds = 0
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Total wall time: 0:00:01
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