forked from lijiext/lammps
68 lines
1.1 KiB
Plaintext
68 lines
1.1 KiB
Plaintext
# 2d indenter simulation
|
|
|
|
dimension 2
|
|
boundary p s p
|
|
|
|
atom_style atomic
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 5
|
|
|
|
# create geometry
|
|
|
|
lattice hex 0.9
|
|
region box block 0 20 0 10 -0.25 0.25
|
|
create_box 2 box
|
|
create_atoms 1 box
|
|
|
|
mass 1 1.0
|
|
mass 2 1.0
|
|
|
|
# LJ potentials
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff * * 1.0 1.0 2.5
|
|
|
|
# define groups
|
|
|
|
region 1 block INF INF INF 1.25 INF INF
|
|
group lower region 1
|
|
group mobile subtract all lower
|
|
set group lower type 2
|
|
|
|
# initial velocities
|
|
|
|
compute new mobile temp
|
|
velocity mobile create 0.2 482748 temp new
|
|
fix 1 all nve
|
|
fix 2 lower setforce 0.0 0.0 0.0
|
|
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
|
|
|
|
# run with indenter
|
|
|
|
timestep 0.003
|
|
variable k equal 1000.0/xlat
|
|
variable y equal "13.0*ylat - step*dt*0.02*ylat"
|
|
|
|
fix 4 all indent $k sphere 10 v_y 0 5.0
|
|
fix 5 all enforce2d
|
|
|
|
thermo 1000
|
|
thermo_modify temp new
|
|
|
|
#dump 1 all atom 250 dump.indent
|
|
|
|
#dump 2 all image 1000 image.*.jpg type type &
|
|
# zoom 1.6 adiam 1.5
|
|
#dump_modify 2 pad 5
|
|
|
|
#dump 3 all movie 1000 movie.mpg type type &
|
|
# zoom 1.6 adiam 1.5
|
|
#dump_modify 3 pad 5
|
|
|
|
run 30000
|
|
|
|
# run without indenter
|
|
|
|
unfix 4
|
|
run 30000
|