KTH Collaborations with AMD and HPE in the Development of Scientific Applications

The KTH Royal Institute of Technology (KTH) has recently entered into two collaborations, one with AMD and one with HPE, to enhance selected scientific applications where the code development is led by KTH and PDC, together with various other European institutes. The KTH collaboration with AMD focuses on the world-leading molecular dynamics code GROMACS and the partnership with HPE is starting on the VeloxChem quantum chemistry code, but the aim of both collaborations is more general and will include other applications, such as the Neko computational fluid dynamics code. The primary aim of the collaborations is to optimise the performance of the research software when it is running on systems powered by modern GPU accelerators, such as the AMD Instinct™ MI250X GPU accelerators in the Dardel HPE Cray EX supercomputing system, which is hosted at PDC and funded primarily by the National Academic Infrastructure for Supercomputing in Sweden (NAISS).

The collaboration agreement between KTH, PDC and AMD started in December last year with one AMD software engineer (with a strong background in computational chemistry and molecular modelling software) working closely with research teams at KTH. The development of GROMACS is led by Berk Hess and Erik Lindahl from the Department of Biophysics at KTH and the Science for Life Laboratory (SciLifeLab) in Stockholm and the AMD software engineer is currently working with GROMACS developers at KTH Biophysics. Up to now, AMD has had its own GROMACS fork that relied on a HIP accelerator backend to sustain optimal performance on AMD Instinct accelerators. The AMD GROMACS backend comes in a stand-alone mode, complementary to the existing upstreamed CUDA and SYCL backends. KTH and AMD will now work together to mainstream, optimise, and maintain the HIP backend, thus enabling the GROMACS community to get optimal performance from AMD Instinct-powered devices. The KTH-AMD collaboration will also work on other world-leading software applications that are developed through PDC, such as Neko (a portable and scalable framework for high-fidelity computational fluid dynamics) and VeloxChem (a quantum chemistry application developed for the calculation of molecular properties and simulation of a variety of spectroscopies).

KTH’s collaboration with HPE just started in May and will focus on VeloxChem. This work will be led by the HPE Centre of Excellence (CoE) for Europe, the Middle East and Africa (EMEA), which is based in Grenoble, France.

Patrick Norman, Director of PDC and head of the VeloxChem team, said “PDC welcomes this joint effort with AMD and HPE on software optimisation as it will directly benefit both the Swedish and European research communities. This collaboration also aligns well with PDC’s long-term and more general commitment to the development of a range of scientific software applications to make sure they run efficiently on all architectures, including the Dardel system.” Several aspects are being emphasised in the collaboration, including supporting ongoing design and development activities such as fine-tuning these applications and making sure they work on current and future GPU accelerators, as well as developing new code features to benefit scientific research.