Dear Muhammad,
it seems that there is many things wrong (or at least strange) in your script... I am just wondering about which force field are you using for MoS2... Probably you do not really need an atoms style hybrid (in fact, according to your data file, it is just full)...
Anyway, the NaN you got in the energy should make you think that there is something wrong in your implementation of the force field, or in your initial configuration, or both...
Best regards,
Paolo