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
Xu Y
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Improved estimation of density of states for Monte Carlo sampling via MBAR.
in Journal of chemical theory and computation
Smeeton LC
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Structures and Energy Landscapes of Hydrated Sulfate Clusters.
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Direct Mixing of Atomistic Solutes and Coarse-Grained Water.
in Journal of chemical theory and computation
Husseini FS
(2017)
Computing infrared spectra of proteins using the exciton model.
in Journal of computational chemistry
Suess CJ
(2017)
Quantum chemical calculations of tryptophan ? heme electron and excitation energy transfer rates in myoglobin.
in Journal of computational chemistry
Xu S
(2015)
Stabilisation of discrete steady adjoint solvers
in Journal of Computational Physics
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
Lu R
(2021)
Path selection of a train of spherical capsules in a branched microchannel
in Journal of Fluid Mechanics
Zhang R
(2017)
Screening for Cu-S based thermoelectric materials using crystal structure features
in Journal of Materials Chemistry A
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
Geethalakshmi K
(2016)
Tunable optical properties of OH-functionalised graphene quantum dots
in Journal of Materials Chemistry C
Kistler JO
(2015)
The oral microbiome in human immunodeficiency virus (HIV)-positive individuals.
in Journal of medical microbiology
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
Zhang Y
(2016)
Local structure of amorphous and nanoscale systems by numerical XANES calculations
in Journal of Non-Crystalline Solids
Tian K
(2016)
Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study
in Journal of Non-Crystalline Solids
Gillman MS
(2017)
GENESIS - The GENEric SImulation System for Modelling State Transitions.
in Journal of open research software
Li L
(2020)
Negative thermal expansion of cubic silicon dicarbodiimide, Si(NCN)2, studied byab initiolattice dynamics.
in Journal of physics. Condensed matter : an Institute of Physics journal
Wang L
(2019)
Thermodynamic heterogeneity and crossover in the supercritical state of matter.
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
Brommer P
(2014)
Automated effective band structures for defective and mismatched supercells.
in Journal of physics. Condensed matter : an Institute of Physics journal
Beake E
(2013)
Flexibility of zeolitic imidazolate framework structures studied by neutron total scattering and the reverse Monte Carlo method
in Journal of Physics: Condensed Matter
McNally C
(2018)
Low mass planet migration in Hall-affected disks
in Journal of Physics: Conference Series
Zhang Y
(2016)
Local structure of Ge quantum dots determined by combined numerical analysis of EXAFS and XANES data
in Journal of Synchrotron Radiation
Bassolas A
(2021)
Diffusion segregation and the disproportionate incidence of COVID-19 in African American communities.
in Journal of the Royal Society, Interface
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
Song F
(2022)
Resolving nanoscopic structuring and interfacial THz dynamics in setting cements
in Materials Advances
Song F
(2022)
Correction: Resolving nanoscopic structuring and interfacial THz dynamics in setting cements
in Materials Advances
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
Stolle E
(2019)
Erratum to: Degenerative Expansion of a Young Supergene
in Molecular Biology and Evolution
Davies K
(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
Stolle E
(2019)
Degenerative Expansion of a Young Supergene.
in Molecular biology and evolution
Pracana R
(2017)
The fire ant social chromosome supergene variant Sb shows low diversity but high divergence from SB.
in Molecular ecology
Von Wyschetzki K
(2016)
Transcriptomic response to injury sheds light on the physiological costs of reproduction in ant queens.
in Molecular ecology
Colgan T
(2019)
Caste- and pesticide-specific effects of neonicotinoid pesticide exposure on gene expression in bumblebees
in Molecular Ecology
Desmond J
(2013)
Testing the inter-operability of the CHARMM and SPC/Fw force fields for conformational sampling
in Molecular Simulation
Gao M
(2017)
Molecular dynamics study of CO 2 absorption and desorption in zinc imidazolate frameworks
in Molecular Systems Design & Engineering
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
Coleman G
(2016)
Giant planet formation in radially structured 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 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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(2017)
In situ accretion of gaseous envelopes on to planetary cores embedded in evolving protoplanetary discs
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
Afolabi D
(2018)
Positive impact of cladribine on quality of life in people with relapsing multiple sclerosis.
in Multiple sclerosis (Houndmills, Basingstoke, England)
Marsden A
(2015)
Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene
in Nano Research
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
| 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 |