forked from lijiext/lammps
142 lines
4.7 KiB
Groff
142 lines
4.7 KiB
Groff
LAMMPS (10 Jan 2012)
|
|
# 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 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
|
|
|
|
# Run
|
|
|
|
timestep 0.0025
|
|
thermo 1000
|
|
thermo_modify temp new
|
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
|
|
dump 1 all atom 500 dump.friction
|
|
run 20000
|
|
Memory usage per processor = 2.05873 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558
|
|
1000 0.1 -3.0915465 0 -3.0503052 0.010017516 2444.4558
|
|
2000 0.1 -3.0826487 0 -3.0414074 -0.42021097 2444.4558
|
|
3000 0.089819692 -3.07584 0 -3.0387972 -0.25257042 2444.4558
|
|
4000 0.098489874 -3.0667093 0 -3.0260907 -0.25511521 2444.4558
|
|
5000 0.11379986 -3.0557087 0 -3.0087762 -0.080886978 2444.4558
|
|
6000 0.11269179 -3.04532 0 -2.9988445 -0.33387724 2444.4558
|
|
7000 0.1 -3.0380598 0 -2.9968185 -0.32430244 2444.4558
|
|
8000 0.1 -3.0346458 0 -2.9934045 -0.38022997 2444.4558
|
|
9000 0.1 -3.0323928 0 -2.9911515 -0.42944097 2444.4558
|
|
10000 0.1 -3.0354969 0 -2.9942556 -0.3547036 2444.4558
|
|
11000 0.11248007 -3.0371526 0 -2.9907643 -0.42222237 2444.4558
|
|
12000 0.10241295 -3.0422315 0 -2.9999951 -0.24193736 2444.4558
|
|
13000 0.11139984 -3.044969 0 -2.9990263 -0.32692165 2444.4558
|
|
14000 0.099297055 -3.0415792 0 -3.0006278 -0.34441013 2444.4558
|
|
15000 0.11494243 -3.045278 0 -2.9978742 -0.26868839 2444.4558
|
|
16000 0.11211716 -3.0460201 0 -2.9997815 -0.27620024 2444.4558
|
|
17000 0.11246574 -3.0461857 0 -2.9998034 -0.31782055 2444.4558
|
|
18000 0.11194476 -3.0440786 0 -2.9979112 -0.35902467 2444.4558
|
|
19000 0.11200621 -3.0473992 0 -3.0012064 -0.25540459 2444.4558
|
|
20000 0.10818968 -3.0456459 0 -3.0010271 -0.29452342 2444.4558
|
|
Loop time of 5.76747 on 1 procs for 20000 steps with 1724 atoms
|
|
|
|
Pair time (%) = 4.63048 (80.2861)
|
|
Neigh time (%) = 0.297429 (5.15701)
|
|
Comm time (%) = 0.0432248 (0.749459)
|
|
Outpt time (%) = 0.0548413 (0.950872)
|
|
Other time (%) = 0.741497 (12.8565)
|
|
|
|
Nlocal: 1724 ave 1724 max 1724 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 145 ave 145 max 145 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 14369 ave 14369 max 14369 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14369
|
|
Ave neighs/atom = 8.33469
|
|
Neighbor list builds = 717
|
|
Dangerous builds = 0
|