Better software, better science

Author: Neelofer Banglawala
Posted: 15 Jun 2017 | 11:28

Several times a year, UK researchers can apply to the ARCHER Embedded Computational Science and Engineering (eCSE) programme which funds the development and improvement of scientific software running on ARCHER, the UK’s national HPC service. 

Typical eCSE projects improve the performance, usability or long-term sustainability of software that runs on ARCHER, or add new science-enabling functionality to it. Communities new to ARCHER can apply for funding to, for example, move software from local compute facilities to ARCHER. 

In each funding call applicants are invited to submit proposals to a panel of experts drawn from high-performance computing (HPC) and a wide range of computational science domains. Here at EPCC, the ARCHER eCSE Team oversees the entire programme, from opening calls, organising application reviews and panel meetings, to setting up and closing the projects of successful proposals, while providing feedback and advice to applicants. Throughout the lifetime of a project, we liaise with technical development staff and run many useful courses and webinars. When projects end, a final report is produced and a webinar summarising the project is given. 

Achievements

Many of the 10 most used application codes on ARCHER have been the focus of an eCSE project. Software with more modest user bases have improved user uptake and widened their impact through eCSE-funded work. Furthermore, performance improvements can lead to tens of thousands of pounds of savings in compute time. 

New HPC communities

The benefits and impact of eCSE-funded work are felt beyond the ARCHER programme, in the wider academic and industrial communities and even in traditionally non-HPC communities.

For example, EPCC and the University of Hull moved VOX-FE, a Voxel-based Finite Element bone modelling suite, from a local desktop to ARCHER, dramatically improving its performance and functionality. VOX-FE can now analyse very large, high resolution models with accurate geometry. This, together with its new adaptive remodelling functionality, could make VOX-FE a novel way for paleobiologists to carry out in silico reconstruction experiments of partially recovered bone from dinosaurs and other fossils.

eCSE calls

As I write, the programme is on its 11th call. Over the past 10 calls, we have processed 160 proposals, of which 78 were successfully funded, involving 25 UK institutions. A total of 797 person months of effort were awarded to develop over 40 different scientific application codes, covering molecular dynamics simulations of biological processes, blood flow, tsunami and coastal modelling, first-principles simulation of materials, climate modelling, biomechanical modelling of bones, marine renewable energy and computation fluid dynamics of coal combustion and much more. 

For highlights of past projects and information about future calls see: www.archer.ac.uk/community/eCSE

Image: Dragonfly head capsule (width 2 mm) with 3D stress and strain patterns modelled by VOX-FE on ARCHER and visualised with VOX-FE’s ParaView-based GUI. This work was funded by the eCSE programme and carried out by Neelofer Banglawala and Iain Bethune (EPCC) and Prof. Michael J. Fagan and Richard Holbrey (University of Hull).

Author

Neelofer Banglawala, Applications Developer, EPCC