lammps/examples/USER/phonon/1-1D-mono/in.Ana

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# 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
comm_modify cutoff 2.0
# geometry
read_data data.pos
#
neighbor 0.5 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
# time step
timestep 0.005
# 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
dump 4 all atom 50000 dump_LJ_ANA.lammpstrj
run 2000000