KTH, established in 1827, is one of Europe's top schools for science and engineering, graduating one-third of Sweden's undergraduate and graduate engineers in the full range of engineering disciplines. Enrolment is about 17,500 students, of which about 1,400 are pursuing PhD studies. In this proposal KTH is represented by PDCTCB, the division of Theoretical & Computational Biophysics, and the Linné FLOW Centre.

PDC is the lead centre for high-performance computing for the Swedish academic community funded by the Swedish Research Council through the Swedish National Infrastructure for Computing (SNIC). PDC operates leading edge compute resources for national users as well as resources for specific research groups like the Stockholm Brain Institute (Karolinska Institute, Stockholm University, and KTH), the Swedish Meteorological and Hydrological Institute (SHMI), and the Center for Biomembrane Research. The collective capabilities are about 500TF. PDC has an extensive user support program with parallelisation experts working closely with users and application providers alike to optimise their programs for HPC usage. As part of this activity PDC is responsible of providing GROMACS as one of the benchmark codes for PRACE.

PDC is the coordinator for the EU funded ScalaLife project, which is concerned about scalability and long-term support for software in the life sciences domain, is an associated member of the Distributed European Infrastructure for Supercomputer Applications (DEISA) and the Swedish lead participant in the Partnership for Advanced Computing in Europe (PRACE). It is coordinating the BalticCloud as well as Northern Europe Cloud (NECloud) initiatives and is a member of the Venus-C and GRDI2020 projects.

TCB, the division of Theoretical & Computational Biophysics at KTH, is chaired by Professor Erik Lindahl, and is a world-leading strategic research environment for membrane protein experiments, modelling and simulation. The division is responsible for the development of a number of biomolecular applications, the most important of which is the open source molecular simulation toolkit GROMACS, which has pioneered the usage of single-precision strength-reduced floating point in simulation, as well as single-instruction-multiple-data formulations of simulation. GROMACS is also the engine of the Folding@Home distributed computing project. TCB will focus their research efforts in CRESTA on the development of new scaling approaches in GROMACS, including both incremental improvements such as heterogeneous architectures and multipole/multigrid algorithms as well as disruptive technologies based on parallel adaptive molecular simulation using Markov State Models and kinetic clustering.

The Linné FLOW Centre is the leading centre for fluid mechanics research in Sweden. A large part of the research is computational and there is a strong activity dealing with large-scale simulations of turbulent flows, so called direct numerical simulations. To this end, FLOW has been instrumental while acquiring a large dedicated cluster (10000 cores with full-bisectional Infiniband) in 2009, which allowed us to perform some of the largest turbulence simulations, both in 3D turbulent boundary layers, but also in 2D (atmospheric) turbulence. The centre comprises about 30 senior researchers within three departments at KTH, plus about 40 active PhD students. FLOW is the main developer of a fully spectral code SIMSON (parallel efficiency ~80% up to 16384 cores), and an active contributor to the massively parallel code NEK5000. The latter method has shown excellent scaling up to 280000 cores for real turbulence