#Carbon SNAP example: 216 atom diamond unit cell simulated NVT at ~1,000GPa and 5,000K

units           metal
atom_style      atomic
boundary        p p p

#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
#      Crystal orientation and MD box creation       #
#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
lattice diamond 2.845
region Bbox block 0 3 0 3 0 3
create_box 1 Bbox
create_atoms 1 region Bbox basis 1 1

#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
#         Interatomic potential parameters           #
#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
# Specify hybrid with SNAP, ZBL, and long-range C_SNAP_2021.10.15.quadratic.ulomb

pair_style hybrid/overlay zbl 0.1 0.2 snap
pair_coeff 1 1 zbl 10 10
pair_coeff * * snap C_SNAP_2021.10.15.quadratic.snapcoeff C_SNAP_2021.10.15.quadratic.snapparam C

mass * 12.01
velocity all create 8000.0 3412461  loop geom

fix     NVE all nve
fix     NVT all langevin 5000.0 5000.0 0.1 3216548
thermo  50
thermo_style    custom step temp ke pe etotal press pxx pyy pzz
run 500