Modelling & simulation

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.

HPC for business

Author: Mark Sawyer
Posted: 18 Aug 2014 | 13:10

The Fortissimo project, which is coordinated here at EPCC, gives companies a low-risk opportunity to try out HPC. By combining it with cloud computing, they can gain the benefits without buying and running their own systems. Here are three examples of HPC in action under Fortissimo.

Powering wave energy

Author: Guest blogger
Posted: 18 Jul 2014 | 15:05

Pelamis Wave Power Ltd, the Edinburgh-based developer of leading wave energy technology, is making use of EPCC’s INDY cluster to accelerate the designs for the first wave farms. 

ARCHER Phase 2 User Meeting

Author: Adrian Jackson
Posted: 16 Jul 2014 | 18:47

Last week saw EPSRC host a user meeting to discuss the phase 2 upgrade of ARCHER, the UK's national supercomputing service.

Autotuning NekBone for OpenACC

Author: Luis Cebamanos
Posted: 3 Jul 2014 | 12:12

Nek5000 being used to simulate of turbulent thermal transport in sodium-cooled reactor cores. Courtesy of Argonne National Laboratory.

Heterogeneous HPC architectures are becoming increasingly prevalent in the Top500 list with CPU-based nodes being enhanced by accelerators or coprocessors optimized for floating-point calculations. This trend is likely to increase as we move towards Exascale (1018 flops) capable systems and it is vital that the relevant HPC applications are able to exploit this heterogeneity [1, 2]. 

Optimising OpenMP implementation of Tinker, a molecular dynamics modelling package

Author: Weronika Filinger
Posted: 3 Jul 2014 | 11:42

Do you use scientific codes in your research? Are the things you can do with it limited by the execution time? The code has been parallelised but does not scale well? How should you go about improving the performance? What can you do when you do not have full understanding of the code? There are some general steps that can be taken to improve the performance of parallelised codes. In this article I will describe briefly the process I have undertaken to optimise the parallel performance of a computational chemistry package, TINKER, as part of the EPCC/SSI APES project.

EPCC wins HPC Innovation Excellence Award

Author: Adrian Jackson
Posted: 24 Jun 2014 | 14:10

Electrostatic potential fluctuations in an annular region at mid-radius in the MAST tokamak, from a gyrokinetic simulation of the saturated turbulence using the GS2 code. A wedge of plasma has been removed from the visualisation so as to view the nature of the fluctuations inside the annulus.EPCC is delighted to be part of a team that has won an HPC Innovation Excellence Award. Presented at the International Supercomputing Conference (ISC14) in Leipzig (22-26 June 2014), the awards recognise outstanding application of HPC Computing for Business and Scientific Achievements.

1st Annual CP2K UK users' meeting

Author: Iain Bethune
Posted: 6 Feb 2014 | 09:50

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.

Goodbye BonFIRE project; hello BonFIRE facility

Author: Kostas Kavoussanakis
Posted: 16 Dec 2013 | 09:57

The BonFIRE project created a multi-cloud facility to foster experimentation and testing of cloud and distributed applications. Just last week BonFIRE had its final, successful review. The project was rated Excellent, a true reflection of the effort contributed by the partners and the results that we achieved.

Software

When we started BonFIRE three and a half years ago, we had nothing tangible, only promising people and some ideas. By Month 2 we had the first set of requirements; by Month 4 the first Architecture, including a definition of the BonFIRE offering and the BonFIRE Principles; and by Month 12, the first facility for our partner-experimenters to use. By that time we were a team.

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