Iain Bethune's blog

How do you solve a problem like Sierpinski?

Author: Iain Bethune
Posted: 7 Nov 2016 | 15:32

I promised in a post last month that I'd write some more about the PrimeGrid project, and it so happened this week that we made a discovery which gives me a good excuse to blog! On 31st October 2016 at 22:13:54 UTC a computer owned by Péter Szabolcs of Hungary reported via the BOINC distributed computing software that the number 10223*231172165+1 was prime.

Dual-resolution simulations with LAMMPS

Author: Iain Bethune
Posted: 8 Oct 2016 | 11:46

Hierarchy of multiscale modeling

Over the last year I've been working with Prof. Jon Essex of Southampton University on an ARCHER eCSE project with the pithy title of "Implementation of Dual Resolution Simulation Methodology in LAMMPS".  

So what do I mean by dual-resolution simulations?

Found: new world record Twin Primes!

Author: Iain Bethune
Posted: 29 Sep 2016 | 13:55

PrimeGrid logo

Number Theory - the study of the integers - is perhaps one of the purest branches of maths and is not well-known for setting the headlines alight.

Along with the proof of Fermat's Last Theorem in 1995, which earned a knighthood for Sir Andrew Wiles, there was a lot of excitement about the Twin Prime Conjecture a few years ago, beginning a new spurt of progress towards the solution of this thorny mathematical problem.

CP2K-UK still going strong

Author: Iain Bethune
Posted: 28 Sep 2016 | 15:06

CP2K Summer School group photoSeptember seems to have passed by in a bit of a blur, and it's already a whole month since the CP2K Summer School, which we ran at King's College London (23-26th August), so I thought it would be a good time to give an update on the recent activities of the CP2K-UK project.

Supercomputing at Bang Goes The Borders

Author: Iain Bethune
Posted: 26 Sep 2016 | 17:04

Success in the Build-a-computer challenge!Last weekend my EPCC colleagues Gordon, Alistair, Anne and I were at Bang Goes The Borders at St. Mary's School in Melrose.

BGTB is a family-friendly science festival held every September in the Scottish Borders - this is the fifth year in a row we've run a workshop there and it was good to see some repeat visitors from previous years as well as new faces, eager to find out about HPC and Computer Simulation.  

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?

Software engineers + screwdrivers = ?

Author: Iain Bethune
Posted: 31 May 2016 | 15:32

Block diagram of a computer

I'm firmly of the opinion that one of the best ways to understand how computers work is to get hands-on with hardware. Many of us will have at some point come across a block diagram of a computer - maybe something like the one on the right.  That's all well and good, but there's something about physically taking something to bits and putting it back together that helps you understand how everything fits together.  

With that in mind, over the last year I've been helping develop a STEM outreach activity based on the idea of building PCs.  We first trialled it at Bang Goes The Borders 2015, and ran a workshop at the Edinburgh International Science Festival earlier this year, and kids as young as 5 have been able to successfully get a PC running from scratch.

Building a strong CP2K user community

Author: Iain Bethune
Posted: 4 Mar 2016 | 12:42

CP2K logoLast week we held the 3rd annual CP2K users group meeting down at Kings College London.  Amazingly, we are already half-way through the 5-year 'CP2K-UK' project - the EPSRC-funded community support effort that I'm leading - how time flies!  It was great to see these meetings continue to go from strength to strength.  This year we had over 50 people there on the day from around the UK but also a significant proportion from overseas too!  While the primary aim of our activities is to support the UK research community, if we have a wider impact that's of course a bonus.  

Making the most of ARCHER for Materials Chemistry

Author: Iain Bethune
Posted: 15 Feb 2016 | 15:38

Ab initio modelling of oil formation in clay mineralsIn early December we added a visualisation of the most heavily used application codes to the ARCHER website.  At the moment it only shows data for the current month, but we've been recording the data since the ARCHER service began back in 2013 (table below).

Getting hands-on with ExTASY

Author: Iain Bethune
Posted: 19 Nov 2015 | 11:11

One of the projects I'm currently leading at EPCC is ExTASY, which is building an 'Extensible Toolkit for Advanced Sampling and analYsis'.  I've blogged in the past about the goals of the project, and the painful process leading up to our first public release. As the project is now well into its final year, we are turning our attention to community outreach - showing off what we have built to the biomolecular simulation community and getting their feedback.

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