CCM Colloquium: Timo Betcke (University College London )

Wednesday Oct 5, 2022, 10:00 AM → 11:00 AM America/New_York

3rd Floor Classroom/3-Flatiron Institute (162 5th Avenue)

Timo Betcke  (University College London, and Associate Director of the UCL Centre for Advanced Research Computing)

His research interests are on the interface of numerical analysis, scientific computing, and applications in the physical and engineering sciences. He actively develops open-source software, in particular the boundary element package Bempp. He is currently UCL Lead on two UKRI Excalibur grants for software development at exascale.

 

“A rusty roadmap to integral equations at exascale”

 

In our group at UCL we have over the years developed integral equation codes optimised for medium sized problems on single workstations, first in C++, and later in Python together with OpenCL acceleration. In our current software iteration we can handle electrostatic problems up to around 10m degrees of freedom on a single compute node. Recently though we have become interested in Poisson-Boltzmann problems for very complex protein structures with billions of degrees of freedom. For this we need to develop a completely new generation of integral equation codes. One twist is that we have decided to base all of our future developments on Rust instead of choosing a classical C/C++ environment.

In this talk we are going on a software journey starting from our original C++ codes, motivating our current Python environment, and then laying out our Rust roadmap (and first achieved milestones) on the path to exascale. We will discuss our experience of moving from C++ to Python and now to Rust, including topics such as threading, heterogeneous compute, deployment, and other software and computational challenges.

 

If you would like to attend, please email crampersad@flatironinstitute.org for the Zoom details.