# Cu test problem for embeded atom method (EAM) potential #------------Initialization-------------- units metal atom_style atomic boundary p p p lattice fcc 3.6308 #------------Read your configuration---------------- read_data config.xyz #------------Force fields------------------ ###pair_style eam ###pair_coeff 1 1 Cu_u6.eam pair_style sw pair_coeff pair_coeff * * Si.sw Si ##pair_style tersoff ##pair_coeff * * Si.tersoff Si #-------------Defining groups of atoms------------------ group fixed id <= 192 group mobile id <> 193 384 neighbor 2.0 bin neigh_modify check yes #-----------equilibrate-------------------- velocity fixed set 0.0 0.0 0.0 velocity mobile create 300.0 4822539 dist gaussian #----------------Integration method----------------------- fix 1 mobile nvt temp 300.0 300.0 100.0 #-----------------Output----------------- #dump mydump1 all custom 1000 exmp.dump x y z vx vy vz dump mydump2 all xyz 20 exmp.movie.xyz timestep 0.005 thermo_style custom step temp etotal press thermo 50 run 10000