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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Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level.
in Physical chemistry chemical physics : PCCP
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Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide.
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New insight into the stability of CaCO3 surfaces and nanoparticles via molecular simulation.
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Efficient exploration of multiplex networks
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Interplay between consensus and coherence in a model of interacting opinions
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Orientational Disorder in Adamantane and Adamantanecarboxylic Acid.
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Elucidating the influence of polymorph-dependent interfacial solvent structuring at chitin surfaces.
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Equilibrium conformational ensemble of the intrinsically disordered peptide n16N: linking subdomain structures and function in nacre.
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Stability and Structure of Hydrated Amorphous Calcium Carbonate
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Neutron scattering study of the orientational disorder and phase transitions in barium carbonate.
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Langevin formulation of a subdiffusive continuous-time random walk in physical time.
in Physical review. E, Statistical, nonlinear, and soft matter physics
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Anomalous processes with general waiting times: functionals and multipoint structure.
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Temporally correlated zero-range process with open boundaries: Steady state and fluctuations.
in Physical review. E, Statistical, nonlinear, and soft matter physics
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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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Family Wide Molecular Adaptations to Underground Life in African Mole-Rats Revealed by Phylogenomic Analysis.
in Molecular biology and evolution
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(2015)
Structural reducibility of multilayer networks.
in Nature communications
Desmond J
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Testing the inter-operability of the CHARMM and SPC/Fw force fields for conformational sampling
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Density functional theory study of the oligomerization of carboxylic acids.
in The journal of physical chemistry. A
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(2015)
Effects of Lipid Composition on Bilayer Membranes Quantified by All-Atom Molecular Dynamics.
in The journal of physical chemistry. B
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(2020)
Quantitative understanding of negative thermal expansion in scandium trifluoride from neutron total scattering measurements
in Physical Review B
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GeneValidator: identify problems with protein-coding gene predictions.
in Bioinformatics (Oxford, England)
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Structural study of bismuth ferrite BiFeO 3 by neutron total scattering and the reverse Monte Carlo method
in Physical Review B
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(2017)
Local structure of a switchable dielectric Prussian blue analogue
in CrystEngComm
Duncan HD
(2016)
Local structure of the metal-organic perovskite dimethylammonium manganese(ii) formate.
in Dalton transactions (Cambridge, England : 2003)
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(2015)
Hybrid recommendation methods in complex networks.
in Physical review. E, Statistical, nonlinear, and soft matter physics
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(2015)
How does an amorphous surface influence molecular binding?--ovocleidin-17 and amorphous calcium carbonate.
in Physical chemistry chemical physics : PCCP
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(2016)
The role of solvent in the self-assembly of m-aminobenzoic acid: a density functional theory and molecular dynamics study
in CrystEngComm
Gao M
(2016)
Molecular dynamics simulation study of various zeolitic imidazolate framework structures.
in Dalton transactions (Cambridge, England : 2003)
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(2015)
Leaf-to-leaf distances and their moments in finite and infinite ordered m-ary tree graphs.
in Physical review. E, Statistical, nonlinear, and soft matter physics
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(2016)
Structural evolution and metallicity of lead clusters.
in Nanoscale
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(2014)
Influence of spin-orbit effects on structures and dielectric properties of neutral lead clusters.
in The Journal of chemical physics
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(2016)
Charge and Compositional Effects on the 2D-3D Transition in Octameric AgAu Clusters
in Zeitschrift für Physikalische Chemie
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(2014)
A theoretical study of the structures and optical spectra of helical copper-silver clusters.
in Physical chemistry chemical physics : PCCP
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Pd(n)Ag(4-n) and Pd(n)Pt(4-n) clusters on MgO (100): a density functional surface genetic algorithm investigation.
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Isomers and Energy Landscapes of Perchlorate-Water Clusters and a Comparison to Pure Water and Sulfate-Water Clusters
in The Journal of Physical Chemistry A
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Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate
in CrystEngComm
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(2015)
Development and pyrosequencing analysis of an in-vitro oral biofilm model.
in BMC microbiology
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(2015)
The oral microbiome in human immunodeficiency virus (HIV)-positive individuals.
in Journal of medical microbiology
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(2023)
The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB 6 , CaB 6 , SrB 6 and BaB 6
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(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
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(2016)
Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways.
in The Journal of chemical 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
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(2019)
Thermal Disorder and Bond Anharmonicity in Cesium Lead Iodide Studied by Neutron Total Scattering and the Reverse Monte Carlo Method
in The Journal of Physical Chemistry C
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(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
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(2015)
Collisional excitation of CH(X²?) by He: new ab initio potential energy surfaces and scattering calculations.
in Physical chemistry chemical physics : PCCP
| 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 |