units metal boundary p p p atom_style atomic read_data {xyzfile} pair_style kim {modelname} pair_coeff * * {symbol} mass 1 {mass} # 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 thermo 1 thermo_style custom step atoms temp press pe ke etotal vol pxx pyy pzz pxy pyz pxz run 1000 # Dump file for visualization and further analysis #dump 1 all custom 100 {dumpfile} id type x y z c_centro c_cna c_ackland #dump_modify 1 sort id # min_style cg min_modify line backtrack minimize 1.0e-10 1.0e-10 10000 10000 thermo 1 thermo_style custom step atoms temp press pe ke etotal vol pxx pyy pzz pxy pyz pxz run 0