Modelling & simulation
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.
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.
Posted: 18 Jul 2014 | 15:05
Posted: 16 Jul 2014 | 18:47
Posted: 3 Jul 2014 | 12:12
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].
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.
Posted: 24 Jun 2014 | 14:10
Posted: 28 May 2014 | 16:28
We have recently agreed a new collaboration with Intel.
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.
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.
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.