Support for science

This is an exciting time for astronomy in the UK, a fact that is reflected by our involvement and leadership of some amazingly ambitious new telescopes.

A number of recent, significant discoveries have propelled astronomy research into the spotlight. The discovery of dark matter and dark energy at the beginning of the 21st century over-turned our understanding of how the Universe works. And the first observation of a gravitational wave earlier this year confirmed Albert Einstein’s long-standing hypothesis precisely 100 years after it was first published in his general theory of relativity.

Earlier this month we held the second annual CP2K User Group Meeting at King's College London, in the shadow of London's iconic 'Shard'.  The meeting was even more popular than last year's, with around 60 people coming along to learn about the latest new features available in CP2K, and to hear from a wide range of existing users what they are doing with the code.  

The Auditory pilot project, involving EPCC and the University’s Acoustics and Audio Group, sought to use HPC to enable faster run times for computational models of the human hearing organ. Dr Michael Newton of the Group explains the work.

Justs Zarins reports on his work to improve the performance of TINKER, a molecular dynamics codebase. This 3-month dissertation project was undertaken as part of his MSc in High Performance Computing at EPCC. Justs has now joined EPCC as a post-graduate researcher.

The Software Sustainability Institute's Fellowship 2015 application process is now open.

The Fellowship Programme run by the Software Sustainability Institute (SSI) could fund you by up to £3000 over a fifteen-month period to become Software Sustainability ambassadors within your research community (or communities if you belong to more than one). It can also allow you to share your expertise and advice with the SSI. The Programme will enourage you to develop your interests in the area of software sustainability (especially in your own area of work). And it's a fantastic and active interdisciplinary community to be involved with, as well as providing you with a great CV entry! The Fellowship is open to UK-based applicants. If you are interested then read on.

Last week we held the first in a series of annual meetings for the CP2K user community at the University of London Garden Halls.

I blogged about it in the run-up to the meeting, but as with any first until you're there you don't know quite what to expect. I was very pleased to see over 50 attendees on the day, ranging from new PhD students to professors, and expert CP2K users to complete novices.

ARCHER (Advanced Research Computing High End Resource) is the next national HPC service for academic research. The service comprises a number of components: accommodation provided by the University of Edinburgh; hardware by Cray; systems support by EPCC and Daresbury Laboratory; and user and computational science and engineering support by EPCC.

For the last five years, I've been involved in the development of the CP2K materials science code, mostly in terms of improving its performance and scalability and porting to new systems. During that time a great deal of new functionality has been added, as well as additional input file options, libraries and autotuning capability to enable maximum performance on any given architecture. However, these improvements have come at the cost of increased complexity - and CP2K already has a fearsome reputation among researchers for being very hard to use!

Alongside APES, EPCC plays an important role in another project jointly funded by EPSRC and the US National Science Foundation to overcome one of the "Grand Challenges in the Chemical Sciences".

The NAIS project (Numerical Algorithms and Intellegent Software), which EPCC is a member of, has recently purchased 8 NVidia K20 GPGPUs, and associated computer nodes to house them, for use by NAIS members and researchers.