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
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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
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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
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Bassolas A
(2021)
Diffusion segregation and the disproportionate incidence of COVID-19 in African American communities.
in Journal of the Royal Society, Interface
![publication icon](/resources/img/placeholder-60x60.png)
Zhang Y
(2016)
Local structure of Ge quantum dots determined by combined numerical analysis of EXAFS and XANES data
in Journal of Synchrotron Radiation
![publication icon](/resources/img/placeholder-60x60.png)
McNally C
(2018)
Low mass planet migration in Hall-affected disks
in Journal of Physics: Conference Series
![publication icon](/resources/img/placeholder-60x60.png)
Wang L
(2019)
Thermodynamic heterogeneity and crossover in the supercritical state of matter.
in Journal of physics. Condensed matter : an Institute of Physics journal
![publication icon](/resources/img/placeholder-60x60.png)
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
![publication icon](/resources/img/placeholder-60x60.png)
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
![publication icon](/resources/img/placeholder-60x60.png)
Brommer P
(2014)
Automated effective band structures for defective and mismatched supercells.
in Journal of physics. Condensed matter : an Institute of Physics journal
![publication icon](/resources/img/placeholder-60x60.png)
Gillman M
(2017)
GENESIS - The GENEric SImulation System for Modelling State Transitions
in Journal of Open Research Software
![publication icon](/resources/img/placeholder-60x60.png)
Zhang Y
(2016)
Local structure of amorphous and nanoscale systems by numerical XANES calculations
in Journal of Non-Crystalline Solids
![publication icon](/resources/img/placeholder-60x60.png)
Tian K
(2016)
Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study
in Journal of Non-Crystalline Solids
![publication icon](/resources/img/placeholder-60x60.png)
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Dellis D
(2017)
An investigation of thermodynamics, microscopic structure, depolarized Rayleigh scattering, and collision dynamics in Xe-N 2 supercritical mixtures
in Journal of Molecular Liquids
![publication icon](/resources/img/placeholder-60x60.png)
Kistler JO
(2015)
The oral microbiome in human immunodeficiency virus (HIV)-positive individuals.
in Journal of medical microbiology
![publication icon](/resources/img/placeholder-60x60.png)
Geethalakshmi K
(2016)
Tunable optical properties of OH-functionalised graphene quantum dots
in Journal of Materials Chemistry C
![publication icon](/resources/img/placeholder-60x60.png)
Zhang R
(2017)
Screening for Cu-S based thermoelectric materials using crystal structure features
in Journal of Materials Chemistry A
![publication icon](/resources/img/placeholder-60x60.png)
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
![publication icon](/resources/img/placeholder-60x60.png)
Lu R
(2021)
Path selection of a train of spherical capsules in a branched microchannel
in Journal of Fluid Mechanics
![publication icon](/resources/img/placeholder-60x60.png)
Lu R
(2023)
Transient deformation of a viscoelastic capsule in a cross-slot microchannel: effects of inertia and membrane viscosity
in Journal of Fluid Mechanics
![publication icon](/resources/img/placeholder-60x60.png)
Xu S
(2015)
Stabilisation of discrete steady adjoint solvers
in Journal of Computational Physics
![publication icon](/resources/img/placeholder-60x60.png)
Suess CJ
(2017)
Quantum chemical calculations of tryptophan ? heme electron and excitation energy transfer rates in myoglobin.
in Journal of computational chemistry
![publication icon](/resources/img/placeholder-60x60.png)
Husseini F
(2016)
Computing infrared spectra of proteins using the exciton model
in Journal of Computational Chemistry
![publication icon](/resources/img/placeholder-60x60.png)
Xu Y
(2015)
Improved estimation of density of states for Monte Carlo sampling via MBAR.
in Journal of chemical theory and computation
![publication icon](/resources/img/placeholder-60x60.png)
Smeeton LC
(2015)
Structures and Energy Landscapes of Hydrated Sulfate Clusters.
in Journal of chemical theory and computation
![publication icon](/resources/img/placeholder-60x60.png)
Orsi M
(2014)
Direct Mixing of Atomistic Solutes and Coarse-Grained Water.
in Journal of chemical theory and computation
![publication icon](/resources/img/placeholder-60x60.png)
Yang C
(2014)
Solid-state diffusion in amorphous zirconolite
in Journal of Applied Physics
![publication icon](/resources/img/placeholder-60x60.png)
Landy R
(2017)
What cervical screening is appropriate for women who have been vaccinated against high risk HPV? A simulation study
in International Journal of Cancer
![publication icon](/resources/img/placeholder-60x60.png)
Smeeton L
(2017)
Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters
in Inorganics
![publication icon](/resources/img/placeholder-60x60.png)
Zupancic I
(2016)
Inter-Prediction Optimizations for Video Coding Using Adaptive Coding Unit Visiting Order
in IEEE Transactions on Multimedia
![publication icon](/resources/img/placeholder-60x60.png)
Zubiaga A
(2017)
Towards Real-Time, Country-Level Location Classification of Worldwide Tweets
in IEEE Transactions on Knowledge and Data Engineering
![publication icon](/resources/img/placeholder-60x60.png)
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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
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Lowe R
(2015)
The senescent methylome and its relationship with cancer, ageing and germline genetic variation in humans.
in Genome biology
![publication icon](/resources/img/placeholder-60x60.png)
Baker JA
(2014)
Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide.
in Faraday discussions
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Pracana R
(2017)
Fire ant social chromosomes: Differences in number, sequence and expression of odorant binding proteins.
in Evolution letters
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(2013)
Localisation and finite-size effects in graphene flakes
in EPL (Europhysics Letters)
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(2017)
Quantifying scenic areas using crowdsourced data
in Environment and Planning B: Urban Analytics and City Science
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(2018)
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in eLife
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Duncan HD
(2016)
Local structure of the metal-organic perovskite dimethylammonium manganese(ii) formate.
in Dalton transactions (Cambridge, England : 2003)
![publication icon](/resources/img/placeholder-60x60.png)
Gao M
(2016)
Molecular dynamics simulation study of various zeolitic imidazolate framework structures.
in Dalton transactions (Cambridge, England : 2003)
![publication icon](/resources/img/placeholder-60x60.png)
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(2017)
Local structure of a switchable dielectric Prussian blue analogue
in CrystEngComm
![publication icon](/resources/img/placeholder-60x60.png)
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
![publication icon](/resources/img/placeholder-60x60.png)
Innocenti Malini R
(2016)
Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate
in CrystEngComm
![publication icon](/resources/img/placeholder-60x60.png)
Bushuev Y
(2015)
Stability and Structure of Hydrated Amorphous Calcium Carbonate
in Crystal Growth & Design
![publication icon](/resources/img/placeholder-60x60.png)
Bassolas A
(2021)
First-passage times to quantify and compare structural correlations and heterogeneity in complex systems
in Communications Physics
![publication icon](/resources/img/placeholder-60x60.png)
Zubiaga A.
(2016)
Stance classification in rumours as a sequential task exploiting the tree structure of social media conversations
in COLING 2016 - 26th International Conference on Computational Linguistics, Proceedings of COLING 2016: Technical Papers
![publication icon](/resources/img/placeholder-60x60.png)
Beake EO
(2017)
Orientational Disorder in Adamantane and Adamantanecarboxylic Acid.
in Chemphyschem : a European journal of chemical physics and physical chemistry
![publication icon](/resources/img/placeholder-60x60.png)
Seymour VR
(2018)
A Combined 25 Mg Solid-State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH3 COO)2 · nH2 O (n=0, 1, 4).
in Chemphyschem : a European journal of chemical physics and physical chemistry
![publication icon](/resources/img/placeholder-60x60.png)
Shaw D
(2017)
Examining the role of protein structural dynamics in drug resistance in Mycobacterium tuberculosis
in Chemical Science
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 Creative Economy Digital/Communication/Information Technologies (including Software) Education Energy Environment Healthcare Manufacturing including Industrial Biotechology Pharmaceuticals and Medical Biotechnology |
URL | http://www.midplus.ac.uk |
Description | This service has prompted concerted effort between the four member Universities to develop ways to interact cooperatively with Industry in the area of Scientific Computing and e-Infrastructure exploitation. This is an ongoing development. the establishment of the Centre has also led to the formation of a network with four other EPSRC-funded Regional Centres, associated with EPSRC grant EP/M02010X/1 |
First Year Of Impact | 2011 |
Sector | Aerospace, Defence and Marine,Agriculture, Food and Drink,Chemicals,Creative Economy,Digital/Communication/Information Technologies (including Software),Education,Energy,Environment,Healthcare,Pharmaceuticals and Medical Biotechnology |
Impact Types | Societal Economic |