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# 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 MPI 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 112 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
862 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
1424 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
fix 4 all enforce2d
# Run
timestep 0.0025
thermo 1000
thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.friction
#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 20000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 41 31 1
Memory usage per processor = 2.47775 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333
1000 0.081947197 -3.0926906 0 -3.0588707 -0.021905504 2444.9333
2000 0.082643627 -3.0850391 0 -3.0509318 -0.44951926 2444.9333
3000 0.09228068 -3.0747307 0 -3.0366461 -0.25332113 2444.9333
4000 0.096009906 -3.0564001 0 -3.0167765 -0.026756079 2444.9333
5000 0.11991393 -3.0463606 0 -2.9968718 -0.095571711 2444.9333
6000 0.11344201 -3.0428779 0 -2.9960601 -0.28750906 2444.9333
7000 0.11932053 -3.0297394 0 -2.9804955 -0.44411602 2444.9333
8000 0.11472412 -3.0260173 0 -2.9786703 -0.45505281 2444.9333
9000 0.1153823 -3.0172996 0 -2.969681 -0.54699367 2444.9333
10000 0.1110096 -3.0180324 0 -2.9722184 -0.28712224 2444.9333
11000 0.10553488 -3.0281386 0 -2.984584 -0.40414683 2444.9333
12000 0.10913279 -3.0339553 0 -2.9889159 -0.23876138 2444.9333
13000 0.10791089 -3.036479 0 -2.9919439 -0.4066437 2444.9333
14000 0.11089726 -3.0434547 0 -2.9976871 -0.25931118 2444.9333
15000 0.10791244 -3.0452052 0 -3.0006694 -0.31309363 2444.9333
16000 0.11451836 -3.0490643 0 -3.0018023 -0.28317436 2444.9333
17000 0.10861713 -3.044417 0 -2.9995904 -0.39120148 2444.9333
18000 0.11086121 -3.0462098 0 -3.0004571 -0.19272619 2444.9333
19000 0.11407977 -3.046791 0 -2.99971 -0.29824356 2444.9333
20000 0.11532037 -3.0463959 0 -2.9988028 -0.3435294 2444.9333
Loop time of 1.90668 on 4 procs for 20000 steps with 1724 atoms
Performance: 2265719.994 tau/day, 10489.444 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0349 | 1.1944 | 1.3574 | 10.5 | 62.64
Neigh | 0.070767 | 0.082252 | 0.094675 | 3.0 | 4.31
Comm | 0.19432 | 0.3776 | 0.54764 | 20.4 | 19.80
Output | 0.00043559 | 0.00045842 | 0.00052333 | 0.2 | 0.02
Modify | 0.12252 | 0.14002 | 0.15438 | 3.1 | 7.34
Other | | 0.112 | | | 5.87
Nlocal: 431 ave 479 max 377 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 99.25 ave 120 max 81 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs: 3597 ave 4064 max 3146 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 14388
Ave neighs/atom = 8.34571
Neighbor list builds = 717