ERCIM News No.26 - July 1996 - CLRC
The UK Collaborative Computational Projects
by Paul Durham
A problem which must be common to all ERCIM partners is that of gathering
expertise together to address the problems of large scale software developments.
One solution to this that has been applied in the UK is to establish Collaborative
Computational Projects (CCPs). These have been sucessful both in completing
the main software development targets, but also in technology transfer between
organisations. At a time when much of the European Union is considering
responses to Edith Cresson's Green Paper on Innovation (http://www. cordis.lu/cordis/grnpaper.html)
CCPs provide a model which other countries may wish to follow.
The CCPs bring together all the major UK groups plus overseas collaborators
in a given area of computational science to pool ideas and resources on
large-scale software developments of mutual interest and general importance.
This activity is on a scale larger than could be considered by a usual academic
research group, and can receive additional funding from one of the UK governemnt
research funding councils through a grant. Typically, CCPs:
The current CCPs are given in the following list:
- Implement flagship code development projects
- Maintain and distribute code libraries
- Organise training in the use of codes
- Hold meetings and workshops
- Invite overseas researchers for lecture tours and collaborative visits
- Issue regular newsletters.
- CCP1 - The Electronic Structure of Molecules
- CCP2 - Continuum States of Atoms and Molecules
- CCP3 - Computational Studies of Surfaces
- CCP4 - Protein Crystallography
- CCP5 - Computer Simulation of Condensed Phases
- CCP6 - Heavy Particle Dynamics
- CCP7 - Analysis of Astronomical Spectra
- CCP9 - Electronic Structure of Solids
- CCP11 - Biosequence and Structure Analysis
- CCP12 - High Performance Computational Engineering
- CCP13 - Fibre Diffraction
- CCP14 - Powder and Single Crystal Diffraction.
Each project has a Chairman and a Working Group which sets the scientific
agenda, decides the work programme, and monitors progress. Contacts for
these projects can be found at: http://www.dl.ac.uk/TCSC/projects/main.html
The entire CCP Programme involves about 240 academic groups in most UK universities,
and around 150 collaborating groups in the rest of Europe, the USA, Japan
etc. The list indicates the tremendous breadth of science and engineering
covered by the CCP programme as a whole. This is not the place to describe
the current interests of CCPs in detail, but much more information is available
from me on request. Feature articles also appear from time to time in a
publication from CLRC's Daresbury Laboratory, 'HPCProfile', copies of which
can be obtained by contacting HPCProfile@dl.ac.uk. Daresbury Laboratory
(DL) and Rutherford Appleton Laboratory (RAL) joined together to form CLRC,
the computing departments of both DL and RAL are soon to merge into a single
Typical resources available to a CCP include the running costs of organising
meetings, newsletters, visits, etc. In addition, some CCPs have a post-doctoral
research associate (PDRA) to carry out flagship code development; currently
5 PDRAs are in place. Finally, the CCP Programme is supported by a number
of permanent CLRC staff. The standard funding mechanism is a 3-year Research
Grant from an appropriate UK national research funding council.
The CCP programme as a whole is overseen by a Steering Panel comprising
CCP chairmen and independent overseas members (most recently Giovanni Ciccotti
and Roberto Car). Its main activities are to:
How Successful are the CCPs?
- Provide a forum for discussion of general computational issues
- Encourage inter-working of Projects, where appropriate
- Review the work of permanent Daresbury staff
- Encourage the development of new Projects.
To operate at a world-class level in computational science and engineering
involves a major and long-term investment in software development and maintenance,
dissemination and training. The key function of the CCPs is to provide a
framework within which all the active groups in a given field can work together
to make this happen. Achievements include:
Moreover, it is worth noting the longevity of the CCPs. The first projects
were initiated in the late 1970s and early 1980s, and have maintained their
funding within rigorous peer-review processes which have themselves changed
fairly frequently. A fascinating account of the birth of the first project,
CCP1, can be found in Stephen Smith's and Brian Sutcliffe's article 'The
Development of Computational Chemistry in the United Kingdom' to be published
in 'Reviews of Computational Chemistry', volume 10 (1996), which also has
many resonances for other areas of computational science and engineering.
While a couple of projects have fallen by the wayside (CCP8 - Nuclear Structure;
CCP10 - Plasma Physics), most have remained healthy, productive and valued,
and new Projects have come through regularly.
- Around 300 codes of varying sizes up to several hundred thousand lines
of code are supported on many different types of hardware
- High quality publication record; the last survey showed that the Projects
produce an average of about 64 publications/year each, of which about 11%
are in the Phys. Rev. Lett./Nature hot news category
- Strong presence in 'Grand Challenge' Consortia within the UK's national
High Performance Computing Initiative
- Extensive participation in European programmes (HCM, TMR, ESF Networks)
- Considerable interest from industrial research groups.
The CCPs form an active, high quality, co-ordinated and cost-effective programme
of computational science and engineering - a key element in the UK's support
infrastructure for high performance computing applications.
Paul Durham - CLRC
Tel: + 49 1925 603263
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