units metal atom_style atomic boundary p p p lattice fcc 3.6149 # cu region box block 0 3 0 3 0 3 create_box 1 box ## create the simulation box, allowing a max of three species create_atoms 1 box ## create type-1 metal atoms in the box mass 1 63.546 pair_style morse 4.2 pair_coeff * * 0.3429 1.3588 2.5 velocity all create 0.001 383123 loop all fix 1 all nvt temp 0.001 0.001 0.05 thermo 100 thermo_style custom step temp etotal pe dump GA10K all custom 1000 Cu_morse.lammpstrj id type x y z timestep 0.005 variable S equal step variable Epot equal "pe" variable length equal "lx/5" fix def1 all print 100 "${Epot}" file Epot.txt screen no min_style cg minimize 1e-25 1e-25 5000 10000 run 100