In - Ni Singlecrystal

You might also like

Download as txt, pdf, or txt
Download as txt, pdf, or txt
You are on page 1of 1

units metal

boundary s s s
echo both
atom_style atomic
region box block 0 30 0 30 0 30 units box
create_box 1 box

lattice fcc 3.518


region Ni block 0 30 0 30 0 30 units box
create_atoms 1 region Ni units box

timestep 0.001 #integration time step (picoseconds)


pair_style eam/fs
pair_coeff * * Ni.eam.fs Ni

# Energy Minimization
#minimize 1.0e-3 1.0e-6 10000 100000

log log_Ni_sample.data

velocity all create 10 873847 rot yes mom yes dist gaussian

fix 1 all nvt temp 10.0 10.0 0.001

dump 1 all custom 25 dump.Ni_sample*.lammpstrj id type x y z

thermo 10

thermo_style custom step temp vol press etotal press ke

run 100

#simulation time = run*timestep (100 ps)

You might also like