units metal boundary p p p atom_style atomic read_data {xyzfile} change_box all triclinic pair_style kim {modelname} pair_coeff * * {symbol} # For visualization #compute ackland all ackland/atom #compute cna all cna/atom 3.8506 #compute centro all centro/atom {lattice_type} #compute coord all coord/atom cutoff 4.0 #fix 1 all npt temp 10.0 10.0 1.0 x 0.0 0.0 10.0 y 0.0 0.0 10.0 z 0.0 0.0 10.0 #fix 1 all box/relax tri 0.0 thermo 1 thermo_style custom step atoms temp press pe ke etotal vol pxx pyy pzz pxy pyz pxz min_style cg min_modify line backtrack minimize 0.0 1.0e-8 100000 100000 # Dump file for visualization and further analysis dump 1 all custom 100000 {dumpfile} id x y z #dump_modify 1 sort id fix 1 all box/relax tri 0.0 min_style cg min_modify line backtrack minimize 0.0 1.0e-16 100000 100000