Problem in simulating MoS2

Dear Sir

I want to simulate MoS2 sheet using lammps, for this purpose i use material studio for structure generation and i use msi2lmp tool to convert .car and .mdf file from material studio output into lammps data file. (MoS2.data) then i read this data file using lammps input script and start to perform simulation but simulation stop at the start by error as i mentioned below. I have attached data file along with this email. Can any body please helps me to figure out whats wrong in thee setting? the input script i have used is also shown below

Output

LAMMPS (10 Feb 2015)
WARNING: OMP_NUM_THREADS environment is not set. (…/comm.cpp:89)
using 1 OpenMP thread(s) per MPI task
Reading data file …
triclinic box = (-4.48942 -0.152469 3.081) to (14.5246 16.3141 27.729) with tilt (-9.507 0 0)
1 by 2 by 2 MPI processor grid
WARNING: Atom style in data file differs from currently defined atom style (…/read_data.cpp:261)
reading atoms …
108 atoms
scanning bonds …
6 = max bonds/atom
scanning angles …
15 = max angles/atom
scanning dihedrals …
60 = max dihedrals/atom
scanning impropers …
1 = max impropers/atom
reading bonds …
216 bonds
reading angles …
756 angles
reading dihedrals …
2160 dihedrals
reading impropers …
72 impropers
Finding 1-2 1-3 1-4 neighbors …
6 = max # of 1-2 neighbors
15 = max # of 1-3 neighbors
72 = max # of 1-4 neighbors
30 = max # of special neighbors
Setting atom values …
108 settings made for charge
Setting atom values …
0 settings made for charge
PPPM initialization …
WARNING: System is not charge neutral, net charge = 82.08 (…/kspace.cpp:293)
G vector (1/distance) = 0.26965
grid = 20 30 24
stencil order = 5
estimated absolute RMS force accuracy = 8.09549e-07
estimated relative force accuracy = 8.09549e-07
using double precision FFTs
3d grid and FFT values/proc = 8500 3600
Neighbor list info …
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 12.63
Setting up run …
WARNING: Inconsistent image flags (…/domain.cpp:678)
WARNING: Bond/angle/dihedral extent > half of periodic box length (…/domain.cpp:799)
Memory usage per processor = 35.2421 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -nan 66.865658 -nan -nan

MoS2.data (125 KB)

your simulation produces multiple warnings. are you sure that you can
safely ignore them? if not, then you have to find out what they tell
you, by studying the respective documentation of the commands in your
input and what the warnings refer to. the fact that your energies are
NaN on the first step is a sign that something *very* bad is
happening. perhaps, it would be better to start with setting up a
simpler system and making sure that you learn how to successfully run
simulations of more basic systems.

in generally, nobody here has time to debug other people's inputs
unless they would indicate that there is a problem in LAMMPS.
otherwise, it is *your* problem to learn what you need to learn and if
you cannot do this by yourself, you will have to talk to your adviser
about this, or your colleagues or other people that are designated by
your adviser. this mailing list is not a classroom.

axel.