# Simple regression tests for threebody potentials

# NOTE: These are not intended to represent real materials

units           metal

atom_style      atomic
atom_modify     map array
boundary        p p p
atom_modify	sort 0 0.0

# temperature

variable t equal 1800.0

# cubic diamond unit cell

variable a equal 5.431
lattice         custom $a               &
                a1 1.0 0.0 0.0          &
                a2 0.0 1.0 0.0          &
                a3 0.0 0.0 1.0          &
                basis 0.0 0.0 0.0       &
                basis 0.0 0.5 0.5       &
                basis 0.5 0.0 0.5       &
                basis 0.5 0.5 0.0       &
                basis 0.25 0.25 0.25    &
                basis 0.25 0.75 0.75    &
                basis 0.75 0.25 0.75    &
                basis 0.75 0.75 0.25

region          myreg block     0 4 &
                                0 4 &
                                0 4

create_box      8 myreg
create_atoms    1 region myreg &
		basis 1 1  &
		basis 2 2  &
		basis 3 3  &
		basis 4 4  &
		basis 5 5  &
		basis 6 6  &
		basis 7 7  &
		basis 8 8

mass            *       28.06

velocity 	all create $t 5287287 mom yes rot yes dist gaussian

# Equilibrate using Stillinger-Weber model for silicon

pair_style      sw
pair_coeff 	* * Si.sw Si Si Si Si Si Si Si Si

thermo          10
fix             1 all nvt temp $t $t 0.1
fix_modify 	1 energy yes
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100

write_restart	restart.equil

# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S

clear
read_restart	restart.equil

pair_style      sw
pair_coeff 	* * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te

thermo          10
fix             1 all nvt temp $t $t 0.1
fix_modify 	1 energy yes
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100

# Test Vashishta model for In/P

clear
read_restart	restart.equil

pair_style      vashishta
pair_coeff 	* * InP.vashishta In In In In P P P P

thermo          10
fix             1 all nvt temp $t $t 0.1
fix_modify 	1 energy yes
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100

# Test Tersoff model for B/N/C 

clear
read_restart	restart.equil

variable	fac equal 0.6
change_box 	all x scale ${fac} y scale ${fac} z scale ${fac} remap

pair_style      tersoff
pair_coeff 	* * BNC.tersoff N N N C B B C B

thermo          10
fix             1 all nvt temp $t $t 0.1
fix_modify 	1 energy yes
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100

