We introduce our approach to the calculation of the growing 3D carbon nanostructures from graphene nanoribbons. Our computer simulations face performance and efficiency issues so we make efforts to make our simulation method faster. Density Functional based Tight-Binding (DFTB) Molecular Dynamics (MD) simulations were performed in hybrid multi CPU - multi GPU environment. Using these self-developed IT tools we get closer to understanding self-organized growing of nanotubes which can be the basic bricks of nano-sized electric circuits in the near future.