Iain Bethune's blog

CP2K user meeting: overcoming the 'complexity hump'

Author: Iain Bethune
Posted: 18 Nov 2013 | 10:20

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!

Project ExTASY: solving the sampling problem

Author: Iain Bethune
Posted: 15 Oct 2013 | 12:18

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".

Free Energy Landscape of Alanine-12

Prime Numbers talk: audio and slides

Author: Iain Bethune
Posted: 4 Oct 2013 | 11:02

As mentioned in Alistair Grant's blog about our exhibition at the British Science Festival, I also gave a talk as part of the BSF Maths programme entitled "PrimeGrid: Join in the search for a world record prime number".

EPCC at British Science Festival 2013

Author: Iain Bethune
Posted: 2 Aug 2013 | 12:19

BSF 2013 Newcastle 7-12 Sept 2013

The programme for the British Science Festival 2013 in Newcastle has now been released and EPCC is running two events this year.The first is an exhibition booth in the Discovery Science Centre on Saturday 7th September, where we will be showing off a range of HPC demos including the Virtual Paleontology 'Dinosaur Racing' game currently being developed by one of our PRACE Summer of HPC students, as well as some other new ideas developed during Innovative Learning Week on our MSc, and of course a range of  HPC hardware old and new.

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.

MIC check

Author: Iain Bethune
Posted: 12 Jun 2013 | 13:20

Following on from my recent post on Xeon Phi, thanks to the hard work of our Systems Development Team we now have a fully configured server sporting the two Intel 5110P Many Integrated Core (MIC) co-processor cards installed and ready to go. The imaginately named 'phi' machine is connected to our internal Hydra cluster and is available for staff, students and visitors to port and test their applications.

Making waves: TPLS code released as Open Source

Author: Iain Bethune
Posted: 10 Jun 2013 | 12:26

TPLS (Two-Phase Level Set) is a Computational Fluid Dynamics code developed by Dr Prash Valluri of the University of Edinburgh's School of Engineering and Dr Lennon Ó Náraigh of University College Dublin. It simulates the interface between two fluid phases, a phenomenon with a number of industrial applications including oil and gas hydrate transport, cleaning processes, distillation/absorption, and evaporative cooling of microelectronics.

GULP: HPC simulations of complex solids and clusters using static lattice techniques

Author: Iain Bethune
Posted: 29 Apr 2013 | 07:09

Inter-crystalline boundaries in ZSM-5

Materials science - understanding how the microscopic structure of matter gives rise to macroscopic properties of materials - is one of EPSRC's key research areas, with applications in fields as diverse as energy storage, electronics, fabrics and nanotechnology.  EPCC helps develop a number of important simulation codes in this area such as CP2K, GROMACS, and in this project GULP, the General Utility Lattice Program.

MSc guest lecture podcasts now available

Author: Iain Bethune
Posted: 19 Apr 2013 | 14:08

Podcast audio and slides taken from the EPCC MSc 2013 Guest Lecture series are now available for download  from: 

From multi to many cores: Intel Xeon Phi at EPCC

Author: Iain Bethune
Posted: 12 Apr 2013 | 14:30

Two shiny new Intel Xeon Phi 5110P co-processors have recently arrived at EPCC.

Based on Intel's Many Integrated Core (MIC) architecture, each card comprises 60 cores with 4-way SMT and a 512 bit wide SIMD vector unit.  At a clock speed of 1.053 GHz, this gives an aggregate peak double precision floating point performance of 1.01 TFLOP/s - all in a PCI card package, and using less than 225 Watts of power.  

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