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
Carnio E
(2019)
Resolution of the exponent puzzle for the Anderson transition in doped semiconductors
in Physical Review B
Oswald J
(2017)
Manifestation of many-body interactions in the integer quantum Hall effect regime
in Physical Review B
Du J
(2019)
Structural study of bismuth ferrite BiFeO 3 by neutron total scattering and the reverse Monte Carlo method
in Physical Review B
Shayeghi A
(2015)
Pool-BCGA: a parallelised generation-free genetic algorithm for the ab initio global optimisation of nanoalloy clusters.
in Physical chemistry chemical physics : PCCP
Marinakis S
(2015)
Collisional excitation of CH(X²?) by He: new ab initio potential energy surfaces and scattering calculations.
in Physical chemistry chemical physics : PCCP
Shayeghi A
(2013)
Evaluation of photodissociation spectroscopy as a structure elucidation tool for isolated clusters: a case study of Ag4(+) and Au4(+).
in Physical chemistry chemical physics : PCCP
Aslan M
(2016)
Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level.
in Physical chemistry chemical physics : PCCP
Freeman CL
(2015)
How does an amorphous surface influence molecular binding?--ovocleidin-17 and amorphous calcium carbonate.
in Physical chemistry chemical physics : PCCP
Heard CJ
(2014)
A theoretical study of the structures and optical spectra of helical copper-silver clusters.
in Physical chemistry chemical physics : PCCP
Sarma G
(2017)
Collision energy dependence of state-to-state differential cross sections for rotationally inelastic scattering of H2O by He.
in Physical chemistry chemical physics : PCCP
Rees G
(2020)
Measuring multiple 17 O- 13 C J -couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach
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
Guardiani C
(2017)
On the selectivity of the NaChBac channel: an integrated computational and experimental analysis of sodium and calcium permeation
in Physical Chemistry Chemical Physics
Tian K
(2016)
Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements
in Physical Chemistry Chemical Physics
Lique F
(2018)
Collisional excitation of interstellar PO(X 2 ?) by He: new ab initio potential energy surfaces and scattering calculations
in Physical Chemistry Chemical Physics
Carnio E
(2019)
Multifractality of ab initio wave functions in doped semiconductors
in Physica E: Low-dimensional Systems and Nanostructures
Battiston F
(2016)
Interplay between consensus and coherence in a model of interacting opinions
in Physica D: Nonlinear Phenomena
Hey JC
(2018)
Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Trinchera P
(2017)
Intermolecular Aryne Ene Reaction of Hantzsch Esters: Stable Covalent Ene Adducts from a 1,4-Dihydropyridine Reaction.
in Organic letters
Hückelheim J
(2018)
Parallelizable adjoint stencil computations using transposed forward-mode algorithmic differentiation
in Optimization Methods and Software
Eberhard M
(2017)
Rogue wave generation by inelastic quasi-soliton collisions in optical fibres
in Optics Express
Saha S
(2018)
High throughput discovery of protein variants using proteomics informed by transcriptomics.
in Nucleic acids research
Battiston F
(2016)
Efficient exploration of multiplex networks
in New Journal of Physics
Baker D
(2017)
Both cladribine and alemtuzumab may effect MS via B-cell depletion
in Neurology Neuroimmunology & Neuroinflammation
Martinez P
(2016)
Dynamic clonal equilibrium and predetermined cancer risk in Barrett's oesophagus
in Nature Communications
De Domenico M
(2015)
Structural reducibility of multilayer networks.
in Nature communications
Sousa S
(2022)
Quantifying ethnic segregation in cities through random walks.
in Nature communications
Sollars ES
(2017)
Genome sequence and genetic diversity of European ash trees.
in Nature
Heard CJ
(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
Bruma A
(2013)
Direct atomic imaging and density functional theory study of the Au24Pd1 cluster catalyst.
in Nanoscale
Götz DA
(2016)
Structural evolution and metallicity of lead clusters.
in Nanoscale
Marsden A
(2015)
Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene
in Nano Research
Afolabi D
(2017)
Positive impact of cladribine on quality of life in people with relapsing multiple sclerosis
in Multiple Sclerosis Journal
Mutter M
(2017)
The role of disc self-gravity in circumbinary planet systems - I. Disc structure and evolution
in Monthly Notices of the Royal Astronomical Society
Mutter M
(2017)
The role of disc self-gravity in circumbinary planet systems - II. Planet evolution
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
Coleman G
(2017)
In situ accretion of gaseous envelopes on to planetary cores embedded in evolving protoplanetary discs
in Monthly Notices of the Royal Astronomical Society
McNally C
(2017)
Low mass planet migration in magnetically torqued dead zones - I. Static migration torque
in Monthly Notices of the Royal Astronomical Society
Coleman G
(2016)
On the formation of compact planetary systems via concurrent core accretion and migration
in Monthly Notices of the Royal Astronomical Society
Coleman G
(2016)
Giant planet formation in radially structured protoplanetary discs
in Monthly Notices of the Royal Astronomical Society
Gao M
(2017)
Molecular dynamics study of CO 2 absorption and desorption in zinc imidazolate frameworks
in Molecular Systems Design & Engineering
Desmond J
(2013)
Testing the inter-operability of the CHARMM and SPC/Fw force fields for conformational sampling
in Molecular Simulation
Von Wyschetzki K
(2016)
Transcriptomic response to injury sheds light on the physiological costs of reproduction in ant queens.
in Molecular ecology
Pracana R
(2017)
The fire ant social chromosome supergene variant Sb shows low diversity but high divergence from SB.
in Molecular ecology
Stolle E
(2019)
Degenerative Expansion of a Young Supergene
in Molecular Biology and Evolution
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
Aslan M
(2021)
Bimetallic AuM (M = Ni and Ag) clusters/nanoparticles and their extended (111) surfaces for NO2 adsorption: A computational material study
in Materials Today Communications
Song F
(2022)
Correction: Resolving nanoscopic structuring and interfacial THz dynamics in setting cements
in Materials Advances
Song F
(2022)
Resolving nanoscopic structuring and interfacial THz dynamics in setting cements
in Materials Advances
| 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 |