# Program for thermal equilibration of a cylindrical nanoparticle #--------------Initialize Simulation------------------- echo screen dimension 3 units metal atom_style atomic #--------------Create Atoms---------------------------- boundary s s s lattice fcc 3.615 region copper cylinder z 0.0 0.0 25.032 0.0 400.0 units box create_box 2 copper create_atoms 1 region copper lattice fcc 4.046 region aluminium cylinder z 0.0 0.0 15.516 0.0 400.0 units box create_atoms 2 region aluminium group core region aluminium group shell subtract all core set group core type 2 set group shell type 1 mass 1 63.546 mass 2 26.982 #--------------Define Interatomic Potential-------------- pair_style eam/alloy pair_coeff * * AlCu.eam.alloy Cu Al #--------------Run the simulation for equilibration----------------- velocity all create 298.0 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 1000 NP_CS.*.cfg mass type xs ys zs dump 2 all custom 10000 dump.NP_CS mass element type x y z vx vy vz log log.NP_CS_EQM run 50000 ###