High-performance computing is the application of large-scale computer resources to solve computational problems that are either too large for standard computers or would take too long. Different parallel techniques, parallel and distributed programming libraries, and performance evaluation libraries are used to enhance the performance and to feature the execution of the algorithms. These techniques and tools are a valuable resource for anyone developing software codes for computational sciences. Moreover, all these techniques and tools have pushed the progress in several areas of science and engineering, which either demand large amounts of calculations or manipulate large volumes of data. This special issue focuses on efficient experimental solutions to problems on state-of-the-art computational systems consisting of large numbers of computational elements, including clusters, massively parallel supercomputers, and GPU-based systems. The objective is to open an opportunity for researchers to present and discuss new ideas and proposals for state-of-the art in HPC for computational science. The expected audience includes researchers and students in academic departments, government laboratories, and industrial organizations. This special issue