[lammps-users] energy problem

I am a student at Virginia Tech using LAMMPS for the first time. I am attempting to model two parallel graphene sheets side-by-side. My problem is that the potential energy and total energy of the simulation are returned as “1.#INF”. If anyone has experience with this problem I would appreciate any help you can provide. Below is my input script:

units real

dimension 3

boundary p p p

atom_style molecular

neighbor 0.3 bin

#create Geometry

lattice hcp 10.0

region box block -10 10 -10 10 -10 10

read_data data.graphenelammps

velocity all create 100 50012

angle_style harmonic

angle_coeff 1 300.0 107.0

angle_coeff 2 300.0 107.0

bond_style harmonic

bond_coeff * 80.0 1.2

dihedral_style harmonic

dihedral_coeff 1 80.0 1 2

dihedral_coeff 2 80.0 1 2

pair_style lj/cut 2

pair_coeff 1 * 1.0 1.0

pair_coeff 2 * 1.0 1.0

thermo_style custom step vol press temp pe ke etotal

thermo 1000

fix 2 all npt temp 100 300 50 iso 10 20 1

dump 1 all atom 1 dump1.pdb

timestep 0.001

run 20

I am a student at Virginia Tech using LAMMPS for the first time. I am
attempting to model two parallel graphene sheets side-by-side. My problem is
that the potential energy and total energy of the simulation are returned as
“1.#INF”. If anyone has experience with this problem I would appreciate any
help you can provide. Below is my input script:

the problem is most likely some bad initial coordinates
or other related settings.

cheers,
    axel.