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Call for proposals for Collaborative Computational Projects

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									               Call for proposals for Collaborative
                     Computational Projects
                       Call type: Invitation for proposals

                       Closing date: 16:00 14 July 2011

Summary
Following the outcome of the call for Statements of Need for Collaborative
Computational Projects (CCPs), reviewed in January 2011, full proposals are now
invited for CCPs in the following areas:

   •   Computer simulation of condensed matter phases

   •   Tomographic imaging software

   •   Biomolecular simulation at the life sciences interface

   •   Computational electronic structure of condensed matter

   •   NMR crystallography

   •   Quantum dynamics in Atomic, Molecular and Optical Physics

   •   Computational Engineering

   •   Software and algorithms for emerging architectures

As CCPs are intended to be inclusive, community wide activities, it is expected
that there will only be one proposal for each CCP area. The proposal must be
clearly linked to one of the submitted statements of need identified by the review
panel as a high priority to include in the EPSRC supported portfolio of CCPs (see
Appendix for further information).

The closing date for full proposals is 16:00 on 14 July 2011.

Background
This document contains the following information:

   •   Scope of the call – general

   •   Summary of information to include in the proposal

   •   Funding available

   •   Mid term review of CCPs

   •   Eligibility

   •   How to apply
                                                                     Page 1 of 10
   •   Assessment

   •   Key dates

   •   Contacts

   •   Appendix: Scope of the call – CCP specific

Scope of the call - general
CCPs bring together the major UK groups in a given field of computational
research to tackle large-scale scientific software development projects,
maintenance, distribution, training and user support. There are three types of
support available to CCPs:

   •   Core support (currently provided through a Service Level Agreement with
       Daresbury Laboratory which is scheduled to run until 2013)

   •   Support for networking activities

   •   Support for flagship software development projects

The full proposal must give details of the requirements for each of these types of
support that the CCP will require up to the end of the current CSR period – i.e.
up to April 2015.

A total budget of up to £3M is available to support the CCPs, and approximately
13.7 FTEs core support. Further information on resources is given under the
funding available section.

Proposals must address the following general points of feedback from the
Statements of Need review panel:

   •   Networking activities should be outward looking, leading to a wider user
       base. CCPs should aim to reach out to all potential users in the relevant
       community.

   •   CCPs should give consideration to what level of international collaboration
       is appropriate for them.

   •   Consideration should be given to the issue of appropriate ownership of and
       access to the code. Commercialisation needs to be considered (but is not
       assumed to be the right answer for all codes). If the codes are being used
       internationally, the benefit to the UK must be clear.

Summary of information to include in the proposal
All of the standard documentation is required. Applicants must ensure that their
standard case for support includes the information listed below. Further
information on these points is provided in the rest of the document.

   •   There must be a clear link between the applicants and the authors of the
       relevant Statement of Need. The track record section should be used to
       clarify who is involved in the proposal and why.

   •   Details of the core support, network funding and flagship software
       development project funding required by the CCP. Resources requested

                                                                      Page 2 of 10
       must be fully justified and are expected to be in line with the Statement of
       Need.

   •   Proposals must address the general feedback points made by the
       Statement of Need Panel.

   •   Proposals must also address any individual feedback that has been
       provided by the Statement of Need Panel.

   •   Suggested critical success factors against which the CCP activities can be
       assessed in future.

   •   A “lower funding” scenario should be described in the Case for Support
       and the funding required for this scenraio given in the Justification of
       Resources. N.B. The total funding requsted should be entered on the
       proposal form and justified in the Justification of Resources.

Funding available
EPSRC intends to support a CCP in each of the high priority areas, subject to the
quality of the proposals received. The CCP proposals will be ranked by the panel,
and this ranking taken into account if necessary in the allocation of resources.

There are three types of support available to CCPs:

   •   Core support (currently provided through a Service Level Agreement with
       Daresbury Laboratory which is scheduled to run until 2013)

   •   Support for networking activities

   •   Support for flagship software development projects

The review panel concluded that there was a strong case made in the
Statements of Need for all three types of support being available to each of the
CCPs in high priority areas.

The full proposal must therefore give details of the requirements for each of
these types of support that the CCP will require up to the end of the current CSR
period – i.e. up to April 2015.

Core support
It is expected that the level of resources requested in the full proposal will be
consistent with those outlined in the Statement of Need. Where a figure in FTEs
has not already been estimated in the Statement of Need, the figure provided in
the full proposal should be in line with the level required for the core support
activity outlined in the Statement of Need. The level of core support requested
should be clearly stated in the Justification of Resources. It is not necessary to
enter this on the proposal form as the core support is provided through a Service
Level Agreement.

There will be some flexibility, particularly for changes necessary to take into
account panel feedback. All resources requested must be fully justified however,
particularly any increase in resource levels over support that existing CCPs have
previously received.



                                                                      Page 3 of 10
Applicants should bear in mind that approximately 13.7 FTEs of core support are
available.

Core support is currently provided through a Service Level Agreement with
Daresbury Laboratory. Applicants must discuss their requirements for core
support with Daresbury prior to submitting their proposal. Contact details are
given at the end of this document.

Networking funding and flagship software development
project funding
The resources requested must be consistent with the level required to support
activities outlined in the Statement of Need.

Applicants should bear in mind that up to £3M is available to support software
and networking activities. Standard levels of £20k p/a for networking and £300k
for a flagship software development project are assumed.

All resources requested must be fully justified, but in particular where there are
variations from the standard levels assumed. Applicants should refer back to
their Statement of Need as necessary to do this.

Where CCPs have networking or flagship grants which will continue after 1st
October 2011, this is expected to be reflected in the level of resources requested
and the start dates of relevant staff.

Lower funding scenario
Applicants are also requested to consider, bearing in mind the available budget
and levels of core support, what aspects of the CCP activity would be a priority to
carry out with a lower level of funding than the total they are requesting on the
proposal form and lower levels of core support. This scenario should be
addressed in the Case for Support and the required figure for this scenario
clearly stated in the justification of resources. The diagrammatic work plan
should clearly show which activities would be prioritised in the lower funding
scenario.

This information will be used if it is necessary to negotiate levels of resources
provided to any of the CCPs, taking into account the available budget and the
panel ranking.

Mid term review of CCPs
A mid term review of the CCPs will be carried out in 2013. Each CCP proposal
must include proposed critical success factors against which the activities of their
CCP can be assessed. Each CCP will be required to submit an interim report
detailing progress against these for the mid term review.

Suggested areas in which CCPs may wish to propose critical success factors are
given below:

Networking
   •   Size/increase of user base

   •   International links

   •   Links with industry
                                                                       Page 4 of 10
   •   Feedback from workshops or training events

Software development
   •   New scientific functionality added to code

   •   Increased efficiency of code

   •   Ability to run on new platforms (where there is a benefit to doing so)

   •   Papers published

Eligibility
This call is open to UK academics whose research falls within the remit of EPSRC
and where the proposal is clearly linked to one of the submitted Statements of
Need identified by the review panel as a high priority to include in the EPSRC
supported portfolio of CCPs

For information on the eligibility of organisations and individuals to receive
EPSRC funding, see the EPSRC Funding Guide:
http://www.epsrc.ac.uk/funding/apprev/basics/Pages/fundingguide.aspx

As this call is a targeted funding opportunity provided by EPSRC, higher
education institutions, and some research council institutes and independent
research organisations are eligible to apply. A list of eligible organisations to
apply to EPSRC is provided at:
http://www.rcuk.ac.uk/research/Pages/Eligibilityforrcs.aspx

How to apply
Submitting application
You should prepare and submit your proposal using the Research Councils’ Joint
electronic Submission (Je-S) System (https://je-s.rcuk.ac.uk/).

When adding a new proposal, you should select:

   •   Council ‘EPSRC’

   •   Document type ‘Standard Proposal’

   •   Scheme ‘Standard’

   •   On the Project Details page you should select the ‘Collaborative
       Computational Projects’ call.

Details of which research organisations have registered to use Je-S are available
from http://www.so.stfc.ac.uk/jes/jes1/RODetails(Web).pdf.

Note that clicking ‘submit document’ on your proposal form in Je-S initially
submits the proposal to your host organisation’s administration, not to EPSRC.
Please allow sufficient time for your organisation’s submission process between
submitting your proposal to them and the call closing date. EPSRC must receive
your application by 16:00 on 14 July 2011.

Guidance on the types of support that may be sought and advice on the
completion of the research proposal forms are given on the EPSRC website
                                                                  Page 5 of 10
(http://www.epsrc.ac.uk/funding/apprev/Pages/default.aspx) which should be
consulted when preparing all proposals.

Guidance on writing application
For advice on writing proposals see:

http://www.epsrc.ac.uk/funding/apprev/preparing/Pages/default.aspx

Assessment
Assessment process
The full proposals will be assessed by an expert panel. They will not be sent for
reviewers comments.

Assessment criteria
   •   Quality of the proposal, including scientific impact of the proposed core
       support, networking and flagship software development activities.
       Response to relevant feedback from the Statement of Need Panel will be
       taken into account here.

   •   Impact, including the proposed critical success factors

   •   Strength of team, including applicants’ track record.

   •   Resources and Management, including the proposed work plan

Key dates
Activity                               Date


Closing date for applications          16:00 14 July 2011


Decisions                              September 2011


Ramp up to new SLA core funding        From 1 October 2011


Start of new software/networking       1 October 2011
grants                                 onwards


Mid term review of CCPs                2013


Contacts
For general queries, please contact Emma Jones, EPSRC:
emma.jones@epsrc.ac.uk

For discussion on Daresbury core support for CCPs, please contact Adrian
Wander, STFC: adrian.wander@stfc.ac.uk

The Software Engineering Group, at the STFC Rutherford Appleton Laboratory,
can provide advice on the use of CCPForge and also on best practice in good
                                                                      Page 6 of 10
quality software development and software engineering. For discussion, please
contact Christopher Greenough, STFC: christopher.greenough@stfc.ac.uk

Appendix: Scope of the call – CCP Specific
Computer simulation of condensed matter phases
This CCP will be a continuation of CCP5.

CCP5 provides support for all UK scientists engaged in developing and exploiting
computer simulation methods for condensed matter systems. It supplies the
main forum for atomistic simulation studies in the UK, is committed to
developing new codes and techniques and fosters the application of simulation
methods to an increasingly diverse range of scientific areas in both academia and
industry. A distinctive feature of CCP5 is its successful strategy of developing and
disseminating new codes and methods across all classes of materials, which
means that many scientific areas have benefitted from CCP5 involvement. These
include, but are not limited to, solid state materials, polymers, micelles, liquids,
liquid mixtures, liquid crystals, surfaces and interfaces, homogeneous and
heterogeneous catalysts, minerals and biosystems. Furthermore, by focussing on
many different techniques the community can transfer knowledge and expertise
across a wide range of disciplines. The primary tools that are used and supported
are classical molecular dynamics, Monte Carlo and energy minimisation methods
covering atomistic through to multi-molecular systems. UK modelling is at the
fore-front of international research, but continued support for new code and
technique development in this area is essential, if the UK is to address the major
international challenges of pushing atomistic modelling to much longer time- and
length-scales, linking first principles (quantum) and innovative coarse-grained
and mesoscale methods to provide accurate multi-scale methods.

Tomographic imaging software
This will be a new CCP.

While the use of tomographic imaging has increased sharply in recent years, in
practice almost all 3D images are still reconstructed using fairly primitive
methods. This is largely because there is a disjoint between algorithm developers
and practitioners with no common platform for developing, sharing and
implementing new algorithms. Further, because the analysis of 3D images is
carried out as a discrete downstream activity much of the information content is
lost or diluted during reconstruction. By linking together instrument suppliers,
algorithm developers, software integrators and the experimental user
communities, this CCP will aim to respond to this need to establish and evolve a
software toolkit for the reconstruction and quantification of tomograms giving a
step jump in the information content available from images for researchers,
particularly benefitting the Energy, Environmental, Health, Security and Materials
sciences. Its development will be steered by a user group that includes
instrument developers and industrial beneficiaries. While the software
development will be primarily focused on x-ray CT (computed tomography)
imaging, it will also have translational benefits for other straight-line
tomographic imaging modalities, including those using positron emission (PET),
electrons, gamma rays, radio waves and optical photons.




                                                                      Page 7 of 10
Biomolecular simulation at the life sciences interface
This CCP will be an evolution of CCPB – the Collaborative Computational Project
for Biomolecular Simulation, focussing on biomolecular simulation at the life
sciences interface.

CCPB promotes the development, application and dissemination of advanced
molecular simulation techniques for the biosciences. Future strategy for this CCP
is to concentrate on activities that promote high-impact biomolecular research.
We aim to foster close and innovative interactions between computational and
experimental scientists, encouraging integrated multidisciplinary studies. CCPB
develops and provides training and tools to lower the barrier to non-experts
becoming proficient and productive users of biomolecular simulation techniques.
We also promote the development and application of advanced methods.
Engagement with experimentalists is crucial to ensure that the methodologies
delivered are relevant to problems at the life sciences interface. This is a rapidly
developing field: the best science comes from new simulation techniques and
state-of-the-art (especially HPC) hardware and software, requiring
methodological development and significant and varied software development
effort, in the context of UK and international projects.

Computational electronic structure of condensed matter
This CCP will be a continuation of CCP9.

CCP9 has developed and applied the ideas, algorithms and software needed to
solve the Schrodinger equation for interacting electrons in condensed matter.
The relevance and impact of electronic-structure modelling comes from its
predictive power – we can now accurately solve the full quantum mechanical
problem of electrons and ions in order to understand structure, properties,
dynamics, excitations, and spectroscopies of novel or complex materials and
devices. This accuracy and predictive power, together with the availability of
truly inexpensive computer power and ever more effective algorithms, have in
the few last years led to screening and design of materials and devices directly
out of quantum simulations, before making it to the lab or the market. Such
importance is testified not only by impact and citations, but by the fact that
every industrial R&D lab in the hightech/materials/chemical industries has
nowadays a group on electronic-structure modelling of materials, and by the
number of marketable disclosures and patents for novel materials identified first
by first-principles simulations. Examples include band gap and band offset
engineering for photovoltaic and catalytic applications, defects’ optimization for
the micro and optoelectronics industry, reliability and safety for nuclear
materials, and functional materials spanning e.g. high-K dielectrics,
thermoelectrics, piezoelectrics, battery cathodes.

NMR crystallography
This will be a new CCP.

Solid-state NMR spectra are a rich source of information about atomic-level
structure and dynamics via the NMR chemical shift, quadrupolar coupling, and
both J and dipolar couplings, as well as the hyperfine interaction for
paramagnetic systems. Advances in solid-state NMR hardware such as faster
magic-angle spinning frequencies, higher rf powers and higher magnetic field
strengths (notably the EPSRC/BBSRC funded UK 850 MHz high-field solid-state
NMR facility) coupled with advances in methodology, e.g., new high-resolution
                                                                       Page 8 of 10
two-dimensional experiments are continually pushing back the frontiers as to the
wealth of information that can be extracted.

The power of modern experimental solid-state nuclear magnetic resonance
(NMR) is inextricably linked to the availability of advanced computational tools.
This is particularly the case for the emerging field of “NMR crystallography”,
which we define here as the combined use of experimental NMR and computation
to provide new insight, with atomic resolution, into structure, disorder and
dynamics in the solid state. This encompasses both organic and inorganic
compounds and the complete spectrum from well-ordered crystalline through
semi-crystalline to disordered solids. As well as allowing new physical insight to
be determined from experimental spectra, the calculation of NMR parameters can
also guide the design of new solid-state NMR experiments.

Quantum dynamics in Atomic, Molecular and Optical Physics
This CCP will be a continuation of CCP2.

CCP2 is concerned with the quantum dynamics of atoms or molecules interacting
with electrons, positrons and photons. The Collaboration began as a project
entitled “Continuum States of Atoms and Molecules” and its aim originally was to
address collision physics of multi-electron systems. However, CCP2’s scope has
evolved far beyond those aims and continues to adapt in order to maintain the
UK’s internationally-leading role, not only in scattering physics, but in several
newly emerging areas.

CCP2’s work has led to well over 100 relevant publications in the last 5 years
covering many topics within atomic, molecular and optical physics, but with an
emphasis on collision physics, anti-matter physics, multiphoton physics and cold
atom physics.

Most current activity falls into four subtopics: (i) Collision Physics (ii) Multiphoton
Physics (iii) Anti-Matter Physics (iv) Cold Atom Physics.

Computational Engineering
This CCP will be an evolution of CCP12, with a broader remit.

CCP12 is concerned mainly with High Performance Computing (HPC) in
Engineering and the project seeks to support new as well as established grant
holders in the exploitation of local and national HPC facilities. CCP12 has worked
closely with the academic community to support the formation of the engineering
consortia that exploited the Cray T3D and Cray T3E supercomputers at
Edinburgh, the Cray T3E/1200 at Manchester, HPCx at Daresbury, and currently
HECToR at Edinburgh. CCP12 is closely involved with a number of highly
successful Flagship Projects tackling fundamental turbulence with the UK
Turbulence Consortium (UKTC), advanced combustion simulation (COCCFEA),
and modelling complex aerodynamic problems with the UK Applied Aerodynamics
Consortium (UKAAC).

CCP12 has been extremely successful and now supports a thriving HPC research
activity in Computational Engineering based mainly around computational fluid
dynamics (CFD).

Today, HPC plays a crucial role in delivering both fundamental understanding and
high fidelity solutions with ever‐increasing realism. Engineering research

                                                                         Page 9 of 10
undertaken on the UK’s flagship computing facilities attracts both direct and
indirect support from industry (e.g. Rolls Royce, EADS, Airbus, BAE Systems and
EDF). HPC helps to underpin and inform critical decisions in the design and
operational cycle by providing increased levels of confidence.

The original scientific remit of CCP12 was to support the fluids‐related
engineering community in the use of HPC but, through the move to massively
parallel computing in 1994 and the proactive guidance of the CCP12 Steering
Group, this quickly transitioned into a coordinating role. This led to the successful
establishment of four engineering consortia that were active originally on the
Cray T3D. Since their formation, all of the consortia have continued to flourish
and expand their membership. The role and remit of CCP12 is now much broader
and, in addition to the direct support offered to consortia and academic
researchers, CCP12 is involved in the on‐going development of its software
demonstrator code (THOR) and in identifying strategic research themes with
strong potential for building new Engineering consortia.

Topics of interest for the future include computational electromagnetics, covering
high and low frequency applications, and meshless methods such as smooth
particle hydrodynamics. Related topics are:

  i.   immersed boundary methods; and

 ii.   engineering applications of the lattice Boltzmann method.

Software and algorithms for emerging architectures
This will be a new CCP.

The review panel identified the requirement for a CCP in this area through
discussing two submitted Statements of Need. One of these was for a CCP in
hybrid computing, to work on the development, evaluation and promotion of new
technologies enabling creation and transition of applications targeting hybrid
computers. The other was for an Advanced Computing network, focussing on the
HPC/numerical analysis interface.

The panel recommended that these be amalgamated to create a new CCP
focussed on software and algorithms to address evolving hardware.

The panel considered that the work done by this CCP would be widely relevant,
and strong links into the other CCPs are expected.




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