The NIL (nanoimprint lithography) process is explored through numerical simulation, utilizing MD (molecular dynamics), with a focus on the resin deformations and the adhesion between the resin material and the tool. For the force-field of the Polymethyl Methacrylate (PMMA), used for the resin material, a united atom model is employed. For temperature control in the MD simulation, the recursive multiple chains of the Nos$acute{e}$-Poincar$acute{e}$ thermostat is applied. The deformation and adhesion in the NIL process are explored from the mechanics viewpoint based on the present MD results. In particular, the adhesion behavior of a self-assembly monolayer (SAM) in the stamp-releasing stage is discussed in connection with the monolayer thickness.