forked from lijiext/lammps
175 lines
6.0 KiB
Groff
175 lines
6.0 KiB
Groff
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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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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Time spent = 0.000692606 secs
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create_atoms 1 region hi-slab
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Created 750 atoms
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Time spent = 0.000464201 secs
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create_atoms 2 region lo-half-sphere
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Created 112 atoms
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Time spent = 0.000610352 secs
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create_atoms 3 region hi-half-sphere
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Created 112 atoms
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Time spent = 0.000571966 secs
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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 (src/thermo.cpp:488)
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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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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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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/2d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333
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1000 0.1 -3.0915072 0 -3.0502369 0.0099866805 2444.9333
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2000 0.1 -3.0826007 0 -3.0413304 -0.41998885 2444.9333
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3000 0.08982505 -3.0757908 0 -3.0387197 -0.25244271 2444.9333
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4000 0.098727892 -3.0666371 0 -3.0258918 -0.25382683 2444.9333
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5000 0.11345478 -3.0506905 0 -3.0038674 -0.029177812 2444.9333
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6000 0.11386723 -3.0515296 0 -3.0045363 -0.32135016 2444.9333
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7000 0.11555642 -3.0379879 0 -2.9902974 -0.40431666 2444.9333
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8000 0.10658282 -3.0364048 0 -2.9924178 -0.45722834 2444.9333
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9000 0.11650947 -3.0271611 0 -2.9790773 -0.4588819 2444.9333
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10000 0.10575546 -3.0298463 0 -2.9862007 -0.35241095 2444.9333
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11000 0.10953331 -3.0352955 0 -2.9900908 -0.4622173 2444.9333
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12000 0.11720787 -3.0378371 0 -2.989465 -0.27733023 2444.9333
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13000 0.11492573 -3.037974 0 -2.9905438 -0.43259084 2444.9333
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14000 0.11125454 -3.0413758 0 -2.9954607 -0.31244429 2444.9333
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15000 0.10882772 -3.0406062 0 -2.9956927 -0.30403665 2444.9333
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16000 0.1152685 -3.0433936 0 -2.9958219 -0.26659294 2444.9333
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17000 0.10840025 -3.0414208 0 -2.9966837 -0.36183887 2444.9333
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18000 0.11159326 -3.0416392 0 -2.9955843 -0.22725121 2444.9333
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19000 0.11530974 -3.0457005 0 -2.9981118 -0.36488457 2444.9333
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20000 0.1131733 -3.0417814 0 -2.9950744 -0.27902539 2444.9333
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Loop time of 5.95046 on 1 procs for 20000 steps with 1724 atoms
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Performance: 725993.862 tau/day, 3361.083 timesteps/s
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98.9% CPU use with 1 MPI tasks x 1 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 | 4.7314 | 4.7314 | 4.7314 | 0.0 | 79.51
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Neigh | 0.3022 | 0.3022 | 0.3022 | 0.0 | 5.08
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Comm | 0.046376 | 0.046376 | 0.046376 | 0.0 | 0.78
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Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.01
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Modify | 0.69477 | 0.69477 | 0.69477 | 0.0 | 11.68
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Other | | 0.1752 | | | 2.94
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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: 144 ave 144 max 144 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 14364 ave 14364 max 14364 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14364
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Ave neighs/atom = 8.33179
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Neighbor list builds = 714
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Dangerous builds = 0
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Total wall time: 0:00:05
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