# 3D simple cubic lattice simulation
dimension   2
boundary    p f p

units		   lj
atom_style	bond
atom_modify sort 0 1.
bond_style  harmonic
pair_style  none
communicate single cutoff 2.0

# geometry
read_data	data.pos

#
neighbor 1.0 nsq
neigh_modify  delay 0 check no

#Langevin random seed
variable r equal 571101

#Langevin Temperature
variable t equal 0.005

# Langevin Damping variable
variable d equal 0.5

# Create velocities and equilibrate 
compute   MyTemp all temp/partial 1 0 0
velocity  all create $t 28711 mom yes rot yes dist gaussian temp MyTemp
velocity  all set NULL 0.0 0.0 units box
#
fix        1 all langevin $t $t $d $r
fix_modify 1 temp MyTemp
fix        2 all setforce NULL 0. 0.
fix        3 all nve
fix        4 all phonon 10 50000 500000 map.in phonon sysdim 1
fix_modify 4 temp MyTemp

#                    1    2    3  4
thermo_style  custom step temp pe etotal
thermo_modify temp MyTemp
thermo   100

#
run 		 2000000
