units           metal
atom_style      full
processors      * * 1
boundary        p p f
read_data       ./bilayer_MoS2_AAprime_stacking.data

mass            * 32.065  # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
mass            1 95.94   # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg
mass            4 95.94

# Define potentials
pair_style     	hybrid/overlay sw/mod sw/mod ilp/tmd 16.0
pair_coeff     	* * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL
pair_coeff     	* * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S
pair_coeff     	* * ilp/tmd  TMD.ILP Mo S S Mo S S

# Calculate the pair potential
compute   	0 all pair ilp/tmd
compute   	1 all pair sw/mod 1
compute   	2 all pair sw/mod 2
variable  	SW1 equal c_1
variable  	SW2 equal c_2
variable  	ILP equal c_0
variable  	Eatt equal c_0[1]
variable  	Erep equal c_0[2]

thermo_style    custom step etotal pe ke v_SW1 v_SW2 v_ILP v_Erep v_Eatt temp

thermo          100
thermo_modify   lost error

timestep	1e-3

velocity  	all create 300.0 12345
fix             intall all nve
run 		1000