# Define looping variables
variable loopcount loop 42
variable latticeconst index 30.150000 28.129839 26.877823 25.968167 25.253288 24.664308 24.163453 23.727752 23.342188 22.996404 22.682954 22.396305 22.132232 21.887438 21.659298 21.445689 21.244871 21.055398 20.876057 20.705818 20.543803 20.389252 20.241510 20.100000 20.003663 19.902273 19.795270 19.681995 19.561667 19.433350 19.295907 19.147939 18.987700 18.812968 18.620860 18.407534 18.167714 17.893874 17.574739 17.192300 16.715068 16.080000 

# 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 fcc lattice using a single conventional (orthogonal)
# unit cell with a lattice constant from the 'latticeconst' variable defined on line 3 above
lattice fcc ${latticeconst}
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
mass 1 15.9994

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

# 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