Due to the unique optical, electrical, magnetic and mechanical properties, low-dimensional nanostructured materials have broad application prospects in the preparation of nanodevices. In recent years, the High Performance Computing Department (HPC) of our Centre has provided continuous technical support to the team of Prof.Zhong-Yuan Lu/You-Liang Zhu from Jilin University. By porting and optimizing users’ homemade molecular dynamics simulation software, PYGAMD/GALAMOST to the “ORISE” supercomputing system, we supported their research on the formation process of oligomers with different structures and morphologies, which explored the regulatory factors and formation mechanism of low-dimensional structures to both clarify the concentration-dependent physical nature of nanostructure formation and provide guidance for rationally designing nanomaterials of high quality.