HPC day at Niels Bohr Institute

For the second time I currently have the pleasure of staying a couple of weeks at the eScience group of Prof. Brian Vinter at the Niels Bohr Institute in Copenhagen. Same as last time the atmosphere in the group is very welcoming and I really enjoy the many fruitful discussions I had so far with the PhDs and PostDocs of the group.

Many of them work on the Bohrium project, which aims at providing a simple-to-use high-level interface for performing computations on all sorts of hardware, i.e. both CPUs as well as GPUs or mixed systems. Even though there surely are some performance drawbacks compared to a fully native implementation, many manhours can be saved by just implementing an algorithm once, which then automatically runs on whatever hardware happens to be around. I really like this idea and hopefully we will manage to integrate Bohrium into our linalgwrap linear algebra wrapper libary very soon.

The main purpose of my visit, however, is to continue the work with my long-term collaborator James Avery on our molsturm modular quantum chemistry code and of course on linalgwrap as well. So far the progress is very good and it seems we are soon ready to do a couple of very simple calculations on closed shell atoms or ions.

Just yesterday I furthermore had the pleasure of introducing linalgwrap and our lazy matrices to a wider audience at the high performance computing day here at the Niels Bohr Institute. The slides of my presentation are attached below.

Lazy-matrices for apply-based algorithms (Slides HPC day 2017)