MidPlus: A Centre of Excellence for Computational Science, Engineering and Mathematics
Lead Research Organisation:
University of Warwick
Department Name: Centre for Scientific Computing
Abstract
We propose to establish a Centre of Excellence for Computational Science, Engineering and Mathematics (MidPlus) that serves the M1/M6 corridor from London to the Midlands, initially based on four leading universities with outstanding credentials for cross-institutional collaboration, industrial partnership, and computational research: Warwick, Birmingham, Nottingham and Queen Mary. We focus on this region because geographical proximity greatly facilitates outreach and ongoing interactions with industrial partners-especially for SMEs. MidPlus is well located to serve many organisations within the UK's automotive, aerospace, biomedical, materials and creative industries. We will extend this partnership to such companies, and other Universities, as MidPlus develops.
This Centre of Excellence will be established with an initial investment in e-Infrastructure of £3M (£1.6M from this EPSRC call and £1.4M from the partner Universities) that will provide:
* High performance Computing (HPC) through a capability cluster (Warwick; 2700 cores, infiniBand, some GPU and large-memory SMP nodes) to be combined with Warwick's existing cluster (commissioned 05/2011) to create a 6000 core cluster and so maximise scope for large massively parallel jobs; and a high throughput cluster (QMUL, 2900 cores) to facilitate projects that require multiple runs to span large parameter spaces.
* Data storage and archive facilities (mirrored at Birmingham and Nottingham for data integrity) to enable mid- and long-term storage of research data (initially ~1 PB capacity), and the management structures to enable metadata-based search and retrieval with secure implementation of a range of user-specified levels of privacy.
In the longer term we will: extend the capacity of the data store; develop an automated data-aging protocol to migrate data, successively, to appropriate longer-term storage technologies; extend the range of tier-2 HPC architecture we support; and develop greater integration of, and faster regional network connections between, the data and compute hardware.
Our collective research expertise and mastery of managing and using e-Infrastructure is as crucial to the success of MidPlus as is the equipment we will install. We will therefore build an intellectual superstructure on top of the e-Infrastructure that will:
* actively promote collaborations that cross disciplinary and institutional boundaries;
* provide a coordinated systems and administrative support team to enable industries with existing expertise to use these facilities-either to deal with the peaks in their internal demand for computer facilities or as an alternative to establishing their own;
* provide an expertise-base to nurture new industrial use of this e-Infrastructure;
* create a strategic framework within which to sustain and develop the regional e-Infrastructure.
This intellectual superstructure will enable MidPlus to offer services that add much more value than could be obtained from the bare e-Infrastructure or, indeed, from industrial cloud computing services.
This Centre of Excellence will be established with an initial investment in e-Infrastructure of £3M (£1.6M from this EPSRC call and £1.4M from the partner Universities) that will provide:
* High performance Computing (HPC) through a capability cluster (Warwick; 2700 cores, infiniBand, some GPU and large-memory SMP nodes) to be combined with Warwick's existing cluster (commissioned 05/2011) to create a 6000 core cluster and so maximise scope for large massively parallel jobs; and a high throughput cluster (QMUL, 2900 cores) to facilitate projects that require multiple runs to span large parameter spaces.
* Data storage and archive facilities (mirrored at Birmingham and Nottingham for data integrity) to enable mid- and long-term storage of research data (initially ~1 PB capacity), and the management structures to enable metadata-based search and retrieval with secure implementation of a range of user-specified levels of privacy.
In the longer term we will: extend the capacity of the data store; develop an automated data-aging protocol to migrate data, successively, to appropriate longer-term storage technologies; extend the range of tier-2 HPC architecture we support; and develop greater integration of, and faster regional network connections between, the data and compute hardware.
Our collective research expertise and mastery of managing and using e-Infrastructure is as crucial to the success of MidPlus as is the equipment we will install. We will therefore build an intellectual superstructure on top of the e-Infrastructure that will:
* actively promote collaborations that cross disciplinary and institutional boundaries;
* provide a coordinated systems and administrative support team to enable industries with existing expertise to use these facilities-either to deal with the peaks in their internal demand for computer facilities or as an alternative to establishing their own;
* provide an expertise-base to nurture new industrial use of this e-Infrastructure;
* create a strategic framework within which to sustain and develop the regional e-Infrastructure.
This intellectual superstructure will enable MidPlus to offer services that add much more value than could be obtained from the bare e-Infrastructure or, indeed, from industrial cloud computing services.
Planned Impact
The impact of the MidPlus project could be truly far-reaching, especially for small to medium sized enterprises within the our region. In MidPlus, we are proposing to establish a high-quality tier-2 e-infrastructure, with both high performance computing (HPC) and data facilities, that will serve all enterprises within the MidPlus region; this region is based around the M1/M6 corridor from London to the Midlands, and contains commercial strength in the UK's automotive, aerospace, biomedical, materials and creative industries. Most importantly, we plan to enhance the value of the facility-provision considerably by building a powerful consultancy and training framework around the strategic collaboration that is at the heart of MidPlus. This will enable commercial and industrial enterprises to recognise how they can benefit from state-of-the-art e-Infrastructure, and then develop the consultancies and internal skill-sets to reap maximum commercial advantage from using it.
To ensure we deliver full impact in the region, we will undertake a number of activities to ensure effective engagement with stakeholders in the region. These will include workshops, designed either to communicate our research expertise across disciplinary and cultural boundaries, or to brainstorm on current problems that are challenging some of the enterprises. We will also appoint business engagement officers to identify, and then nurture potential partnerships with SMEs and established industries. Activity in this area will be considerably enhanced by developing commercial partnerships with value-added companies such as OCF plc, where this is appropriate.
We will also work closely with a number of successful industry-linkage programmes our Universities are already involved in, notably the Warwick Manufacturing Group, the Horizon Digital Economy research hub and ImpactQM. These will be excellent vehicles for raising awareness of MidPlus as a precursor to identifying and evaluating benefits and then moving to engagement.
To ensure we deliver full impact in the region, we will undertake a number of activities to ensure effective engagement with stakeholders in the region. These will include workshops, designed either to communicate our research expertise across disciplinary and cultural boundaries, or to brainstorm on current problems that are challenging some of the enterprises. We will also appoint business engagement officers to identify, and then nurture potential partnerships with SMEs and established industries. Activity in this area will be considerably enhanced by developing commercial partnerships with value-added companies such as OCF plc, where this is appropriate.
We will also work closely with a number of successful industry-linkage programmes our Universities are already involved in, notably the Warwick Manufacturing Group, the Horizon Digital Economy research hub and ImpactQM. These will be excellent vehicles for raising awareness of MidPlus as a precursor to identifying and evaluating benefits and then moving to engagement.
Organisations
Publications
Shayeghi A
(2015)
Zum Charakter der chemischen Bindung von Argonatomen mit gemischten Gold/Silber-Trimeren
in Angewandte Chemie
Shayeghi A
(2015)
The Nature of Bonding between Argon and Mixed Gold-Silver Trimers.
in Angewandte Chemie (International ed. in English)
Penfold CA
(2015)
Inferring orthologous gene regulatory networks using interspecies data fusion.
in Bioinformatics (Oxford, England)
Dragan MA
(2016)
GeneValidator: identify problems with protein-coding gene predictions.
in Bioinformatics (Oxford, England)
Brown AH
(2014)
Equilibrium conformational ensemble of the intrinsically disordered peptide n16N: linking subdomain structures and function in nacre.
in Biomacromolecules
Kistler JO
(2015)
Development and pyrosequencing analysis of an in-vitro oral biofilm model.
in BMC microbiology
Oluwunmi P
(2015)
Molecular dynamics screening for new kinetic inhibitors of methane hydrate
in Canadian Journal of Chemistry
Brown AH
(2016)
Elucidating the influence of polymorph-dependent interfacial solvent structuring at chitin surfaces.
in Carbohydrate polymers
Wright LB
(2015)
Facet selectivity in gold binding peptides: exploiting interfacial water structure.
in Chemical science
Beake EO
(2017)
Orientational Disorder in Adamantane and Adamantanecarboxylic Acid.
in Chemphyschem : a European journal of chemical physics and physical chemistry
Bushuev Y
(2015)
Stability and Structure of Hydrated Amorphous Calcium Carbonate
in Crystal Growth & Design
Innocenti Malini R
(2016)
Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate
in CrystEngComm
Duncan H
(2017)
Local structure of a switchable dielectric Prussian blue analogue
in CrystEngComm
Gaines E
(2016)
The role of solvent in the self-assembly of m-aminobenzoic acid: a density functional theory and molecular dynamics study
in CrystEngComm
Duncan HD
(2016)
Local structure of the metal-organic perovskite dimethylammonium manganese(ii) formate.
in Dalton transactions (Cambridge, England : 2003)
Gao M
(2016)
Molecular dynamics simulation study of various zeolitic imidazolate framework structures.
in Dalton transactions (Cambridge, England : 2003)
Baker JA
(2014)
Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide.
in Faraday discussions
Lowe R
(2015)
The senescent methylome and its relationship with cancer, ageing and germline genetic variation in humans.
in Genome biology
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(2015)
Angiosperms Are Unique among Land Plant Lineages in the Occurrence of Key Genes in the RNA-Directed DNA Methylation (RdDM) Pathway.
in Genome biology and evolution
Zupancic I
(2016)
Inter-Prediction Optimizations for Video Coding Using Adaptive Coding Unit Visiting Order
in IEEE Transactions on Multimedia
Yang C
(2014)
Solid-state diffusion in amorphous zirconolite
in Journal of Applied Physics
Orsi M
(2014)
Direct Mixing of Atomistic Solutes and Coarse-Grained Water.
in Journal of chemical theory and computation
Xu Y
(2015)
Improved estimation of density of states for Monte Carlo sampling via MBAR.
in Journal of chemical theory and computation
Smeeton LC
(2015)
Structures and Energy Landscapes of Hydrated Sulfate Clusters.
in Journal of chemical theory and computation
Xu S
(2015)
Stabilisation of discrete steady adjoint solvers
in Journal of Computational Physics
Liu J
(2024)
Orientational order/disorder and network flexibility in deuterated methylammonium lead iodide perovskite by neutron total scattering
in Journal of Materials Chemistry A
Kistler JO
(2015)
The oral microbiome in human immunodeficiency virus (HIV)-positive individuals.
in Journal of medical microbiology
Tian K
(2016)
Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study
in Journal of Non-Crystalline Solids
Zhang Y
(2016)
Local structure of amorphous and nanoscale systems by numerical XANES calculations
in Journal of Non-Crystalline Solids
Brommer P
(2014)
Automated effective band structures for defective and mismatched supercells.
in Journal of physics. Condensed matter : an Institute of Physics journal
Li L
(2020)
Negative thermal expansion of cubic silicon dicarbodiimide, Si(NCN)2, studied by ab initio lattice dynamics.
in Journal of physics. Condensed matter : an Institute of Physics journal
Cai G
(2020)
Neutron scattering study of the orientational disorder and phase transitions in barium carbonate.
in Journal of physics. Condensed matter : an Institute of Physics journal
Zhang Y
(2016)
Local structure of Ge quantum dots determined by combined numerical analysis of EXAFS and XANES data
in Journal of Synchrotron Radiation
Wright LB
(2014)
Structure and properties of citrate overlayers adsorbed at the aqueous Au(111) interface.
in Langmuir : the ACS journal of surfaces and colloids
Bano AM
(2014)
New insight into the stability of CaCO3 surfaces and nanoparticles via molecular simulation.
in Langmuir : the ACS journal of surfaces and colloids
Davies KT
(2015)
Family Wide Molecular Adaptations to Underground Life in African Mole-Rats Revealed by Phylogenomic Analysis.
in Molecular biology and evolution
Von Wyschetzki K
(2015)
Transcriptomic Signatures Mirror the Lack of the Fecundity/Longevity Trade-Off in Ant Queens.
in Molecular biology and evolution
Von Wyschetzki K
(2016)
Transcriptomic response to injury sheds light on the physiological costs of reproduction in ant queens.
in Molecular ecology
Desmond J
(2013)
Testing the inter-operability of the CHARMM and SPC/Fw force fields for conformational sampling
in Molecular Simulation
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(2016)
Giant planet formation in radially structured protoplanetary discs
in Monthly Notices of the Royal Astronomical Society
Coleman Gavin A. L.
(2016)
On the formation of compact planetary systems via concurrent core accretion and migration
in MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
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(2015)
Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene
in Nano Research
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(2014)
Pd(n)Ag(4-n) and Pd(n)Pt(4-n) clusters on MgO (100): a density functional surface genetic algorithm investigation.
in Nanoscale
Götz DA
(2016)
Structural evolution and metallicity of lead clusters.
in Nanoscale
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(2015)
Structural reducibility of multilayer networks.
in Nature communications
Martinez P
(2016)
Dynamic clonal equilibrium and predetermined cancer risk in Barrett's oesophagus
in Nature Communications
Battiston F
(2016)
Efficient exploration of multiplex networks
in New Journal of Physics
Battiston F
(2016)
Interplay between consensus and coherence in a model of interacting opinions
in Physica D: Nonlinear Phenomena
Tian K
(2016)
Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements
in Physical Chemistry Chemical Physics
Li L
(2023)
The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB 6 , CaB 6 , SrB 6 and BaB 6
in Physical Chemistry Chemical Physics
| Description | This grant was to establish a regional high-end e-Infrastructure centre (MidPlus), serving the Universities of Birmingham, Warwick, Nottingham and QMUL, and looking to develop links with other Universities and industry in the London/Midlands region. We have established a range of facilities, including High Performance and High Throughput Clusters and a (mirrored) PB data store that has now been fully used and servicing this community for three years. |
| Exploitation Route | This grant provided a service, and this service is being used by many researchers in Universities and industry to tackle their specific R&D problems. |
| Sectors | Aerospace Defence and Marine Agriculture Food and Drink Chemicals Construction Creative Economy Digital/Communication/Information Technologies (including Software) Education Electronics Energy Environment Healthcare Manufacturing including Industrial Biotechology Pharmaceuticals and Medical Biotechnology |
| URL | http://www.midplus.ac.uk |