Introducing the New KTH Center for Scientific Computing (KCSC)

The KTH Royal Institute of Technology (KTH) is establishing a world-leading centre, KCSC, for scientific software development in high- performance computing (HPC) environments. The centre will meet the increasing needs for modelling and simulations in prominent areas of research at KTH (including the life and materials sciences and engineering) and also strive to make HPC resources easy to use and accessible to all researchers at KTH.

What is KCSC?

KTH is taking a forward-looking step to support researchers at KTH by establishing the “KTH Center for Scientific Computing”, which will be known as KCSC. The centre will focus on the scientific software component of high-performance computing in Sweden. This will complement other HPC support for research provided through the National Infrastructure for Supercomputing in Sweden (NAISS), such as physical computing and data storage resources along with support from application and systems experts.

KCSC will be a physical centre on the main KTH campus in Stockholm at Teknikringen 14 where domain scientists will meet system experts and research software engineers who stay attuned to hardware developments and modern (parallel) programming practices. The building already features state-of-the-art computer room facilities, which serve the PDC Center for High Performance Computing (PDC), and will undergo a renovation to incorporate PDC’s operations with the holistic needs of KCSC. The result shall be an open and welcoming environment for students, teachers, researchers, and technical staff members centred on the topic of developing novel and innovative mathematical and computer science methods enabling application impact in natural sciences and engineering. PDC will continue to operate as part of KCSC.

Why do KTH Researchers Need KCSC?

KTH is one of the foremost technical research universities in the world, coming in equal thirty- seventh place for Engineering in the Times Higher Education World Ranking of Universities 2025. KTH’s excellence in science and engineering research has been facilitated for many decades by continually advancing first-class computational and data-processing resources – these have been provided by KTH in partnership with various national infrastructures and organisations that support Swedish research reliant on HPC.

Several research groups at KTH are involved in world-leading development of outstanding globally-used software for scientific research in domains such as computational fluid dynamics, quantum chemistry and molecular dynamics. And many more researchers at KTH perform first-class research using these software applications (and others) to stretch the boundaries of what can be studied in their research domains.

As the speed and design of computer systems continue to increase, the complexity of models that can be simulated, and the quantities of data that can be analysed and utilised for modelling, continue to grow. To remain competitive and to utilise the full power of available supercomputing systems, KTH researchers must be able to run scientific software that is flexible and easy to use.

The software also needs to be easily adapted to run efficiently on the even more powerful systems that will be used in the future. Obviously, from a cost perspective, it makes sense to run performance-optimised software to make the most of every computing clock cycle. However, experience shows that there is generally room for improving the degree to which research software is optimised for the systems on which it is run. To extend the realms of what can be modelled so that Swedish research remains competitive, researchers need access to optimised software in their domains. In actual practice though, there are not many general-purpose domain software programs in natural sciences and engineering fields that achieve international recognition and usage. KTH is, in fact, known for the development of no less than three such programs, which is an outstanding achievement based on very long-term efforts and dedication. These three applications will form the software foundation of KCSC. They cover the domains of molecular dynamics (GROMACS), quantum chemistry (VeloxChem), and computational fluid dynamics (Neko), all of which are pertinent to prominent research activities at KTH.

KCSC Facilitating Excellent Research into the Future

The KCSC initiative at KTH is indeed an exciting development that will drive excellence in research because the work at KCSC will be defined by scientifically driven target challenges, potentially multidisciplinary or transcending the schools of KTH. KCSC will be in complete control of the scientific software development and distribution cycle. So, rather than having to wait and see what types of modelling new software releases have to offer, we can steer the software development according to our scientific ideas, which more often than not come from the experimental side. This means the software can be developed to meet what is needed for the research, rather than research being adapted to what the software allows.

Furthermore, since KCSC staff will have detailed knowledge of both the system and software components of modelling, the centre is uniquely equipped to dramatically lower the access barrier to the Swedish and European HPC infrastructures and empower researchers without HPC expertise, such as experimentalists, with the means to interactively explore ideas. Two external project grants from the Swedish Energy Agency and Vinnova recently awarded to KTH researchers are testaments to the novel opportunities that KCSC will provide towards competitiveness for research funding.

If your research at KTH could benefit from a component of modelling and simulation, you are encouraged to contact KCSC! We are in the phase of organisational transformation and building renovation, but please contact any member of staff at PDC (see www.pdc.kth.se/about/contact/contacting-pdc-staff- members-1.760894 ), and we will organise a meeting to give you more information and discuss opportunities.