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