# Define looping variables
variable loopcount loop 42
variable latticeconst index 15.562500 14.519755 13.873503 13.403967 13.034968 12.730955 12.472429 12.247534 12.048517 11.870035 11.708241 11.560282 11.423976 11.297620 11.179861 11.069603 10.965947 10.868147 10.775576 10.687705 10.604077 10.524303 10.448043 10.375000 10.325274 10.272940 10.217708 10.159239 10.097129 10.030896 9.959952 9.883575 9.800865 9.710674 9.611514 9.501401 9.377614 9.236266 9.071538 8.874135 8.627802 8.300000 

# 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 sc lattice using a single conventional (orthogonal)
# unit cell with a lattice constant from the 'latticeconst' variable defined on line 3 above
lattice sc ${latticeconst}
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
mass 1 28.0855

# Specify which KIM Model to use
pair_style kim Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000
pair_coeff * * Si

# 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