# Program for thermal equilibration followed by tensile deformation of a cylindrical nanoparticle



#--------------Initialize Simulation-------------------
echo screen
dimension	3
units           metal
atom_style      atomic

#--------------Create Atoms----------------------------

boundary s s s

lattice	  fcc 4.085

region silver cylinder z 0.0 0.0 27.516 0.0 330.192 units box

create_box	2 silver

create_atoms	1 region silver

lattice   fcc 3.615
  
region copper cylinder z 0.0 0.0 16.51 0.0 330.192 side in units box

create_atoms    2 region copper

set region copper type 2 

mass 1 107.868
mass 2 63.546

#--------------Define Interatomic Potential--------------

pair_style	eam/alloy
pair_coeff	* * CuAg.eam.alloy.txt Cu Ag

#--------------Run the simulation for equilibration-----------------

velocity all create 600.0 873847 rot yes dist gaussian
fix 1 all nvt temp 298.0 298.0 0.01

timestep 0.001

thermo		10
thermo_style	custom step pe ke etotal temp lx ly lz press atoms

dump 1 all cfg 100 NP_Cu.*.cfg mass type xs ys zs 
dump 2 all custom 10000 dump.NP_Cu mass x y z vx vy vz
log log.NP_Cu_EQM

run 100000