# Harmonically mapped average example

units lj 
dimension 3 
boundary p p p 
atom_style atomic 
atom_modify map array
# ---------- Create Atoms ----------------------------
lattice 	fcc 1.0
region	box block 0 4 0 4 0 4 units lattice
create_box	1 box
lattice	fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1  
create_atoms 1 region box
# ---------- Define Interatomic Potential --------------------- 
pair_style lj/smooth/linear 3
pair_coeff * * 1.0 1.0 
mass 1 1.0

atom_modify sort 0 1
velocity all create 0.1 45678 dist gaussian

compute u all pe 
  
compute p all pressure NULL pair  

compute hma all hma settemp u p 9.579586686264458 cv

timestep 0.005

fix settemp all nvt temp 1.0 1.0 0.5
thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3]
thermo_modify format float '%22.15e'
thermo 500
run 20000
thermo 20
run 200000