# Define looping variables
variable loopcount loop 42
variable latticeconst index 16.277800 15.187132 14.511179 14.020063 13.634106 13.316120 13.045713 12.810481 12.602319 12.415633 12.246404 12.091644 11.949074 11.816911 11.693740 11.578414 11.469994 11.367700 11.270875 11.178964 11.091494 11.008053 10.928288 10.851888 10.799877 10.745137 10.687366 10.626209 10.561245 10.491967 10.417762 10.337875 10.251363 10.157026 10.053308 9.938134 9.808656 9.660811 9.488512 9.282036 9.024380 8.681510 

# 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 1 132.90545

# Specify which KIM Model to use
pair_style kim LAMMPSvirial LennardJones612_UniversalShifted__MO_959249795837_002
pair_coeff * * Cs

# 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