# SED-REBO graphene test
dimension       3
units           metal
atom_style      atomic
boundary        p p p

lattice         custom 1.42 a1 3.0 0.0 0.0 a2 0.0 1.732051 0.0 a3 0.0 0.0 6.0  &
                basis 0.0 0.0 0.5  basis 0.1666667 0.5 0.5  basis 0.5 0.5 0.5 basis 0.666667 0.0 0.5

region          1 block 0 2 0 3 0 1
create_box      1 1
create_atoms 	1 box
mass 1 12.0

neighbor        0.5 bin
neigh_modify    delay 1

pair_style      sedrebo 0.0 0 0
pair_coeff      * * ch.sedrebo C

compute         atomicEpair all pe/atom pair

timestep        0.001
thermo          10
thermo_style    custom step temp ke epair pe etotal press pxx pyy time lx ly lz
thermo_modify   format float %.10f
velocity        all create  600.  21515

fix             1 all nve
fix             2 all langevin 300.0 300.0 0.1 5515151

run 10