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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1 by 1 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 = 2.47434 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 0.1 -3.0915465 0 -3.0503052 0.010015559 2444.9333
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2000 0.1 -3.0826487 0 -3.0414074 -0.42012889 2444.9333
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3000 0.089819692 -3.07584 0 -3.0387972 -0.25252108 2444.9333
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4000 0.098489874 -3.0667093 0 -3.0260907 -0.25506538 2444.9333
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5000 0.11379986 -3.0557087 0 -3.0087762 -0.080871179 2444.9333
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6000 0.11269179 -3.04532 0 -2.9988445 -0.33381202 2444.9333
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7000 0.1 -3.0380599 0 -2.9968186 -0.32423949 2444.9333
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8000 0.1 -3.0346451 0 -2.9934038 -0.38015467 2444.9333
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9000 0.1 -3.0328231 0 -2.9915818 -0.43229228 2444.9333
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10000 0.11715901 -3.0339975 0 -2.9856796 -0.32994136 2444.9333
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11000 0.11489931 -3.0347978 0 -2.9874118 -0.45189608 2444.9333
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12000 0.10977417 -3.0396002 0 -2.994328 -0.18902632 2444.9333
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13000 0.1 -3.0460576 0 -3.0048163 -0.30636366 2444.9333
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14000 0.10650444 -3.0498066 0 -3.0058827 -0.37168966 2444.9333
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15000 0.11262528 -3.053675 0 -3.0072269 -0.32295729 2444.9333
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16000 0.10822084 -3.0524308 0 -3.0077991 -0.25034257 2444.9333
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17000 0.10833465 -3.0487557 0 -3.0040771 -0.4048054 2444.9333
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18000 0.11599608 -3.0540506 0 -3.0062123 -0.30721348 2444.9333
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19000 0.11303674 -3.0521905 0 -3.0055727 -0.29399612 2444.9333
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20000 0.09925739 -3.0483895 0 -3.0074545 -0.34540139 2444.9333
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Loop time of 5.95865 on 1 procs for 20000 steps with 1724 atoms
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Performance: 724995.927 tau/day, 3356.463 timesteps/s
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99.9% CPU use with 1 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 | 4.8617 | 4.8617 | 4.8617 | 0.0 | 81.59
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Neigh | 0.33399 | 0.33399 | 0.33399 | 0.0 | 5.61
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Comm | 0.036682 | 0.036682 | 0.036682 | 0.0 | 0.62
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Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01
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Modify | 0.57978 | 0.57978 | 0.57978 | 0.0 | 9.73
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Other | | 0.1461 | | | 2.45
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Nlocal: 1724 ave 1724 max 1724 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 145 ave 145 max 145 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 14387 ave 14387 max 14387 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14387
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Ave neighs/atom = 8.34513
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Neighbor list builds = 726
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Dangerous builds = 0
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Total wall time: 0:00:05
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