Currently, computational setup is based on an Intel i3-12100 processor, equipped with 32 GB of RAM and approximately 2 TB of SSD storage, along with an additional 5 TB HDD for extensive data storage. This configuration has allowed us to perform moderately intensive computational calculations, including molecular modeling, quantum chemistry simulations, and electronic structure calculations. The combination of SSD for faster data access and the large HDD for archiving and backups provides a balanced system for handling medium-scale computational tasks efficiently.
However, to meet the growing demands of more complex and resource-intensive simulations, we are in the process of upgrading our system to a more powerful Intel i9 13th Gen processor. This upgrade will significantly enhance our computational capabilities by offering greater processing power, higher core count, and improved multi-threading performance. Along with a potential increase in RAM and enhanced storage solutions, this upgrade will allow us to handle larger systems, perform more advanced density functional theory (DFT) calculations, and execute parallelized simulations more effectively. This new system will ensure faster computations and better performance for high-level simulations, particularly for material modeling, electronic structure, and molecular dynamics calculations.