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#3d contact simulation
units        metal
dimension     3
boundary      p p s
atom_style    atomic
neighbor      3.0 bin
neigh_modify  delay 5
# create geometry
region box block 0 80 0 80 0 100 units box
create_box 3 box
mass   1 64
mass   2 12
#atom region
region boundary block INF INF INF INF INF 35 units box
region coating block INF INF INF INF 35 40 units box
region tool cone z 40 40 0 18 40 60 units box
lattice fcc 3.6149
create_atoms 1 region boundary units box
lattice diamond 3.57
create_atoms 2 region coating units box
lattice diamond 3.57
create_atoms 3 region tool units box
# Eam Potentials
pair_style eam
pair_coeff * * Ni_u3.eam
# define groups
group boundary region boundary
group mobile subtract all boundary
group tool region tool
set group boundary type 1
set group mobile type 2
#initial velocities
compute new mobile temp/partial 0 0 1
velocity mobile create 0.1 482748 temp new
velocity tool set 0 0 -5 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce 0 0 0
fix 3 mobile temp/rescale 100 0.1 0.1 0.02 1.0
fix_modify 3 temp new
# Run
timestep 0.01
thermo 100
thermo_modify temp new
dump 1 all atom 500 dump.yahen.lammpstrj
run 2000
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