Computational Chemistry

ExTASY: a flexible and scalable approach to biomolecular simulation

Author: Iain Bethune
Posted: 18 Jul 2016 | 12:20

Over the last 10 years, the growth in performance of HPC systems has come largely from increasing core counts, which poses a question of application developers and users – how to best make use of the parallelism on offer?

CP2K-UK: One year on

Author: Iain Bethune
Posted: 5 Mar 2015 | 09:36

CP2K LogoEarlier 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.  

CP2K training ramps up

Author: Iain Bethune
Posted: 5 Sep 2014 | 19:50

I spent a couple of days last week at Imperial College's Department of Chemistry running a 2-day training course on CP2K. The course was hosted by NSCCS - the National Service for Computational Chemistry Software, and ARCHER - the National HPC Service we manage here in Edinburgh.

I've blogged before about the CP2K-UK project, a direct result of EPSRC's recognition of the growing community of CP2K users in the UK. Currently around £25,000 worth of CPU time is used per month on ARCHER for CP2K calculations, so it is important that users have access to the latest information on how to make the best use of the code.

Task placement on Intel Xeon Phi

Author: Fiona Reid
Posted: 12 Jul 2013 | 09:52

For the last few months I've been investigating the performance and scaling of the CP2K computational chemistry code on the Xeon Phi.

ScotCHEM Computational Chemistry Symposium 2013 – or why I need to learn more Chemistry

Author: Toni Collis
Posted: 21 Jun 2013 | 17:05

Last week I attended ScotChem 2013 at the School of Chemistry, University of St Andrews. This two-day event  was founded by Carole Morrison (Chemistry, University of Edinburgh) and Tanja van Mourik (Chemistry, University of St Andrews) to bring together computational chemists in Scotland, and I went along to find out how the HPC community is involved in computational chemistry. This was also the first year that the ScotCHEM meeting was held over two days - the first day was focused on a CCP5 workshop on modelling the chemistry and biochemistry of condensed phases. This workshop also aimed to address the underrepresentation of women in Chemistry by showcasing an all-female cast! It certainly is impressive to see so many female computational chemists, as normally I feel surrounded by men!

CP2K-UK: Now recruiting!

Author: Iain Bethune
Posted: 20 Jun 2013 | 13:48

'CP2K-UK' is a new project starting shortly at EPCC, aiming to nurture the growth of a self-sustaining user and developer community around the CP2K materials science code here in the UK. I have been working on CP2K for nearly 5 years now thanks to a series of HECToR dCSE and PRACE projects, so it is great to get a chance to work on some of the more fundamental issues around usability and sustainability of the code, thanks to success in the EPSRC 'Software for the Future' call.

PATC Computational Chemistry Spring School @ CSC Helsinki

Author: Arno Proeme
Posted: 20 May 2013 | 17:43

The CSC (IT Center for Science) in Helsinki could be said to be EPCC's equivalent in Finland, at least when it comes to the provision and support of high-performance computing services to academia and industry.

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