clear kim init EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 metal unit_conversion_mode dimension 3 boundary p p p # Adjust input variables for possible units changes with # Simulator Models variable lattice_constant_converted equal 3.519999980926514*${_u_distance} variable xmin_converted equal 0.0*${_u_distance} variable xmax_converted equal 19.27983391971206*${_u_distance} variable ymin_converted equal -39.35831619072917*${_u_distance} variable ymax_converted equal 39.35831619072917*${_u_distance} variable zmin_converted equal 0.0*${_u_distance} variable zmax_converted equal 8.622203847876477*${_u_distance} # Simulation domain lattice fcc ${lattice_constant_converted} region whole block ${xmin_converted} ${xmax_converted} & ${ymin_converted} ${ymax_converted} & ${zmin_converted} ${zmax_converted} & units box create_box 2 whole # Upper region region upper block INF INF 0.0 ${ymax_converted} INF INF units box lattice fcc ${lattice_constant_converted} & orient x 5 -1 -2 & orient y 0 2 -1 & orient z 1 1 2 create_atoms 1 region upper group upper type 1 variable mass1_converted equal 58.6934*${_u_mass} mass 1 ${mass1_converted} # Move atoms in upper region displace_atoms upper move 1.5 0 0.375 units lattice # Lower region region lower block INF INF ${ymin_converted} 0.0 INF INF units box lattice fcc ${lattice_constant_converted} & orient x -1 5 -2 & orient y -2 0 1 & orient z 1 1 2 create_atoms 2 region lower group lower type 2 # Move atoms in lower region displace_atoms lower move -1.5 0 -0.375 units lattice variable mass2_converted equal 58.6934*${_u_mass} mass 2 ${mass2_converted} # Interatomic potential and neighbor settings kim interactions Ni Ni # Set up neighbor list method variable neigh_skin_converted equal 2.0*${_u_distance} neighbor ${neigh_skin_converted} bin neigh_modify delay 10 check yes # Delete overlapping atoms variable delete_distance equal 0.5*${lattice_constant_converted} delete_atoms overlap ${delete_distance} all all # Solver min_style cg minimize 1e-6 1e-6 5000 10000 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1e-6 1e-6 1000 10000 unfix 1 # Variables used to rescale the positions and energies so that # the quantities in the dumpfile are in the original metal units # (angstrom and eV) even if we're running with a Simulator Model # that uses different units variable pe_metal equal "c_thermo_pe/v__u_energy" variable lx_metal equal lx/${_u_distance} variable ly_metal equal ly/${_u_distance} variable lz_metal equal lz/${_u_distance} variable press_metal equal "c_thermo_press/v__u_pressure" variable pxx_metal equal pxx/${_u_pressure} variable pyy_metal equal pyy/${_u_pressure} variable pzz_metal equal pzz/${_u_pressure} variable mass_metal atom mass/${_u_mass} # Compute centrosymmetry, particle energy, and min dist variables # Note that if the Model does not define particle energy, this quantity will # be zero. compute csym all centro/atom fcc compute particle_eng all pe/atom compute particle_engsum all reduce sum c_particle_eng compute csymsum all reduce sum c_csym compute distance all pair/local dist compute mindist all reduce min c_distance # Isolated atom energy in eV (no unit conversion necessary) variable isolated_atom_energy equal 0.0 variable particle_eng_metal atom "c_particle_eng/v__u_energy - v_isolated_atom_energy" variable csym_metal atom c_csym/(${_u_distance}*${_u_distance}) variable csymsum_metal equal c_csymsum/(${_u_distance}*${_u_distance}) variable mindist_metal equal c_mindist/${_u_distance} reset_timestep 0 run 0 thermo 0 thermo_style custom step v_pe_metal c_particle_engsum & v_lx_metal v_ly_metal v_lz_metal & press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal & v_mindist_metal v_csymsum_metal run 0 # Spit out number of atoms variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_101.5370/numatoms.out # Spit out total energy relative to sum of isolated energies, converted back to our # original metal units variable adjusted_pe_metal equal ${pe_metal}-${num_atoms}*${isolated_atom_energy} print "${adjusted_pe_metal} eV" file output/dump_101.5370/energy.out # Spit out distances, converted back to our original metal units print "${mindist_metal} Angstroms" file output/dump_101.5370/mindistance.out # Write out dump file write_dump all cfg output/dump_101.5370/dump_post.cfg & mass type xs ys zs id v_mass_metal v_csym_metal v_particle_eng_metal & modify element Ni Ni print "This indicates that LAMMPS ran successfully" file output/dump_101.5370/success.out