clear              
# The units we assume we'll use. The kim-lammps-preprocessor
# may swap this line out if running against a Simulator Model
# whose units are not 'metal'
units              metal 
# Variables that can be adjusted by kim-lammps-preprocessor# to switch unit sets for Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_pressure equal 1.0
dimension          3 
boundary           p p p 
# This line may be swapped out by kim-lammps-preprocessor if
# running against a Simulator Model whose atom_style is not
# 'atomic'
atom_style         atomic
# Adjust input variables for possible units changes with Simulator Models 
variable lattice_constant_converted equal 4.049998886883259*${_u_distance} 
variable xmin_converted equal 0.0*${_u_distance} 
variable xmax_converted equal 57.56129931402381*${_u_distance} 
variable ymin_converted equal -57.5653493129107*${_u_distance} 
variable ymax_converted equal 57.5653493129107*${_u_distance} 
variable zmin_converted equal 0.0*${_u_distance} 
variable zmax_converted equal 4.049998886883259*${_u_distance} 
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
region             upper block INF INF 0.0 ${ymax_converted} INF INF units box 
lattice            fcc ${lattice_constant_converted} orient x 11 -9 0 orient y 9 11 0 orient z 0 0 1 
create_atoms       1 region upper 
group              upper type 1
mass               1 26.981538*${_u_mass} 
displace_atoms     upper move 0.7106335201775947 0 0.0 units lattice 
region             lower block INF INF ${ymin_converted}  0.0 INF INF units box 
lattice            fcc ${lattice_constant_converted} orient x 11 9 0 orient y -9 11 0 orient z 0 0 1 
create_atoms       2 region lower 
group              lower type 2
displace_atoms     lower move -0.7106335201775947 0 -0.0 units lattice 
mass               2 26.981538*${_u_mass} 
pair_style         kim Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000
pair_coeff         * * Al Al
variable neigh_skin_converted equal 2.0*${_u_distance} 
neighbor           ${neigh_skin_converted} bin 
neigh_modify       delay 10 check yes
variable delete_distance equal 0.5*${lattice_constant_converted} 
delete_atoms       overlap ${delete_distance} all all 
min_style          cg  
minimize           1e-15 1e-15 5000 10000  
fix                1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 
minimize           1.0e-25 1.0e-25 1000 10000 
unfix              1 
# Variables used to rescale the positions and energies so that the quantities
# in the dumpfile are in the original metal units (angstrom and eV)
# even if we're running with a Simulator Model that uses different units
variable     pe_metal  equal        "c_thermo_pe/v__u_energy"
variable     lx_metal  equal                lx/${_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           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/${_u_distance}
reset_timestep     0  
run                0  
thermo             0  
thermo_style       custom step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal  
run                0  
variable           num_atoms equal "count(all)" 
print              "${num_atoms}" file output/dump_078.5788/numatoms.out
variable  adjusted_pe_metal  equal ${pe_metal}-${num_atoms}*${isolated_atom_energy}
print              "${adjusted_pe_metal} eV" file output/dump_078.5788/energy.out
print              "${mindist_metal} Angstroms" file output/dump_078.5788/mindistance.out
write_dump         all cfg output/dump_078.5788/dump_post.cfg mass type xs ys zs id v_mass_metal v_csym_metal v_particle_eng_metal modify element Al Al
print              "This indicates that LAMMPS ran successfully" file output/dump_078.5788/success.out