# Define looping variables
variable loopcount loop 42
variable latticeconst index 33.378800 31.142291 29.756191 28.749116 27.957678 27.305621 26.751127 26.268765 25.841909 25.459094 25.112075 24.794728 24.502374 24.231364 23.978791 23.742306 23.519981 23.310217 23.111669 22.923199 22.743832 22.572731 22.409166 22.252501 22.145848 22.033600 21.915137 21.789732 21.656518 21.514460 21.362298 21.198484 21.021084 20.827641 20.614960 20.378789 20.113287 19.810121 19.456811 19.033417 18.505077 17.802000 

# Define unit set and class of atomic model
units metal
atom_style atomic

# Periodic boundary conditions along all three dimensions
boundary p p p

# Create a diamond lattice using a single conventional (orthogonal)
# unit cell with a lattice constant from the 'latticeconst' variable defined on line 3 above
lattice diamond ${latticeconst}
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
mass 1 91.224

# Specify which KIM Model to use
pair_style kim LAMMPSvirial Dipole_Umeno_YSZ__MO_394669891912_001
pair_coeff * * Zr

# Set what thermodynamic information to print to log
thermo_style custom step atoms xlo xhi ylo yhi zlo zhi pe press pxx pyy pzz pxy pxz pyz
thermo 10 # Print every 10 steps

# Set what information to write to dump file
dump id all custom 10 output/lammps.dump id type x y z fx fy fz
dump_modify id format line "%d %d %16.7f %16.7f %16.7f %16.7f %16.7f %16.7f"

# Compute the energy and forces for this lattice spacing
run 0

# Define auxiliary variables to contain cohesive energy and equilibrium lattice constant
variable poteng    equal "c_thermo_pe"
variable natoms    equal "count(all)"
variable ecohesive equal "v_poteng/v_natoms"

# Output cohesive energy and equilibrium lattice constant
print "Cohesive energy = ${ecohesive} eV/atom"

# Queue next loop
clear # Clear existing atoms, variables, and allocated memory
next latticeconst # Increment latticeconst to next value
next loopcount # Increment loopcount to next value
jump SELF # Reload this input script with the new variable values