West of Scotland Supercomputing Centre for Academia and Industry (Capital)
Lead Research Organisation:
University of Strathclyde
Department Name: Pure and Applied Chemistry
Abstract
This proposal is for an academia-industry High Performance Computing (HPC) regional centre for the West of Scotland that will be based at the University of Strathclyde. The other universities involved in the consortium are Glasgow, Glasgow Caledonian, West of Scotland and Stirling. The centre will provide a step-change in HPC provision within a community where academia collaborates most effectively with national and international industry, bringing enhanced business competitiveness and innovation opportunities through collaborative research and industrial product design and simulation.
A key component of our strategy is to provide a completely integrated package of HPC resource, support and training service locally, so that industries are more directly attracted to where the work is being performed, and can interact with the HPC experts and associated support. Personal interactions are crucial to both the initial engagement and for the development of longer-term strategic partnerships as relationships mature, building trust and confidence in the academic expertise and the benefits derived from access to HPC capability.
New, additive university collaborations and industry-university research partnerships in the Manufacturing, Energy, Health Technologies, and Physical Sciences priority areas will be made possible by the centre. Industries and other organisations working in these sectors will benefit from service provision access to the HPC facilities, as well as from opportunities for joint research and development that requires high performance computing.
In recognising that a "one size fits all" approach to industrial user engagement will not work, we will adopt a flexible approach to hosting and prioritising one-off/pump priming contract research in the HPC Centre, as well as develop long-lasting collaborative research relationships on a variety of problems. Participation in and by consortia involving other organisations with common interests (e.g. SMEs, and enterprise and economic development agencies) will also be strongly encouraged.
The management structure of the centre ensures that key industrial and academic stakeholders on the Advisory Board will be directly involved in steering the centre. The centre will have the agility to modify its access and operational plans, as well as its CPD and outreach activities, to ensure it remains focused on achieving its goals. This agility is not easily achieved in larger operations encumbered by entrenched practices and competing strategic priorities. The Centre's Director and operational team will facilitate cooperation between partner academics and industrialists, ensuring the right skills and expertise are brought to bear on all industrial needs, and that the advantages of high-performance computing for design and innovation are immediately apparent to both new and existing industrial users.
The centre's mission is to ensure that the best scientific and engineering research and development is deployed to full societal benefit by working closely with industry and academic partners. The alignment of the Centre to this mission guarantees its sustainability, and the continuing commitment of the host University and its partners will ensure long-term success in delivering its aims and objectives.
A key component of our strategy is to provide a completely integrated package of HPC resource, support and training service locally, so that industries are more directly attracted to where the work is being performed, and can interact with the HPC experts and associated support. Personal interactions are crucial to both the initial engagement and for the development of longer-term strategic partnerships as relationships mature, building trust and confidence in the academic expertise and the benefits derived from access to HPC capability.
New, additive university collaborations and industry-university research partnerships in the Manufacturing, Energy, Health Technologies, and Physical Sciences priority areas will be made possible by the centre. Industries and other organisations working in these sectors will benefit from service provision access to the HPC facilities, as well as from opportunities for joint research and development that requires high performance computing.
In recognising that a "one size fits all" approach to industrial user engagement will not work, we will adopt a flexible approach to hosting and prioritising one-off/pump priming contract research in the HPC Centre, as well as develop long-lasting collaborative research relationships on a variety of problems. Participation in and by consortia involving other organisations with common interests (e.g. SMEs, and enterprise and economic development agencies) will also be strongly encouraged.
The management structure of the centre ensures that key industrial and academic stakeholders on the Advisory Board will be directly involved in steering the centre. The centre will have the agility to modify its access and operational plans, as well as its CPD and outreach activities, to ensure it remains focused on achieving its goals. This agility is not easily achieved in larger operations encumbered by entrenched practices and competing strategic priorities. The Centre's Director and operational team will facilitate cooperation between partner academics and industrialists, ensuring the right skills and expertise are brought to bear on all industrial needs, and that the advantages of high-performance computing for design and innovation are immediately apparent to both new and existing industrial users.
The centre's mission is to ensure that the best scientific and engineering research and development is deployed to full societal benefit by working closely with industry and academic partners. The alignment of the Centre to this mission guarantees its sustainability, and the continuing commitment of the host University and its partners will ensure long-term success in delivering its aims and objectives.
Planned Impact
A wide range of companies will benefit from the formation of the HPC Centre, from large national/multinational organisations with engagement in the West of Scotland such as Rolls Royce, AstraZeneca, ScottishPower and SSE, to local and SME companies such as Sgurr Energy, GSE Systems and Clyde Space Ltd. Over 100 companies participate in the various industry-university consortia at Strathclyde alone. Across all the partner universities, several hundred companies and other organisation will be potential beneficiaries. Access to HPC will provide new company growth and wealth-creating opportunities through collaborative research and industrially relevant design, simulation and modelling. Furthermore, by offering a supercomputing service to industrial partners for product and process design and development, advances will be made in the energy, advanced manufacturing, health technologies and physical sciences sectors that will not only increase the competitiveness of the companies, but also provide health and quality of life benefits in the UK. The timescales for realisation of the industrial benefits could be quite short (under 24 months) especially when targeted towards process improvements, product design, and health care developments. Our experience of effective bridging between TRLs 1-4 and 5-8 will enhance the proposed Centre's impact and maximise the industrial exploitation of research outputs and the HPC facilities. Several companies have already identified areas where the HPC Centre will enhance product/process development:
"large scale wind mapping and short term forecasting of wind energy using the "WRF mesoscale model" for renewable energy applications (Sgurr Energy);
"molecular simulation and modelling expertise and solutions" for materials and life science (Accelrys);
"complex wind flow and turbine driveline system interaction modelling" for offshore wind turbines (David Brown Gear Systems);
"predict the fatigue life of the device and ensure safe performance" for ring stents in endovascular aneurysm repair devices (Terumo Vascutek);
"support the design and simulation work we do" in manufacturing real-time simulators for the Power and Process industries (GSE Systems);
"robust design optimisation and the simulation of large constellation of micro-spacecraft to assess long-term behaviour and coverage patterns" in relation to small satellite technology (Clyde Space Ltd);
"accelerate the introduction of continuous (manufacturing) technologies" in the pharmaceutical industry, and enhance "design of molecules and understanding in-vivo efficacy, exposure and toxicity" (AstraZeneca);
"underpinning research in "collective radiation-beam-plasma interactions at high intensities" using high power lasers ...and in the next generation accelerators" (National Nuclear Laboratory).
To maximise the benefits that companies gain from the centre, the HPC outreach and engagement programme will include a series of industrial user workshops that will be held shortly after commissioning to demonstrate and showcase the HPC facilities through exemplar calculations on real industrial problems. This will align potential industrial users with academics across the partner universities who can provide the best guidance and training on exploiting the opportunities afforded by the HPC centre. We recognise that supercomputing is an enabling resource not only for industry majors, but also for innovative SMEs that often make key supply chain contributions. In order to reach key industrial constituencies that do not presently access the power of supercomputing, current industrial partners of the collaborating universities will be invited to these workshops and encouraged to invite their supply chain and support SMEs. The provision of bespoke executive education and continuous professional development (CPD) will also be beneficial features of the centre and these will be used to drive and stimulate adoption of HPC methodologies by industry.
"large scale wind mapping and short term forecasting of wind energy using the "WRF mesoscale model" for renewable energy applications (Sgurr Energy);
"molecular simulation and modelling expertise and solutions" for materials and life science (Accelrys);
"complex wind flow and turbine driveline system interaction modelling" for offshore wind turbines (David Brown Gear Systems);
"predict the fatigue life of the device and ensure safe performance" for ring stents in endovascular aneurysm repair devices (Terumo Vascutek);
"support the design and simulation work we do" in manufacturing real-time simulators for the Power and Process industries (GSE Systems);
"robust design optimisation and the simulation of large constellation of micro-spacecraft to assess long-term behaviour and coverage patterns" in relation to small satellite technology (Clyde Space Ltd);
"accelerate the introduction of continuous (manufacturing) technologies" in the pharmaceutical industry, and enhance "design of molecules and understanding in-vivo efficacy, exposure and toxicity" (AstraZeneca);
"underpinning research in "collective radiation-beam-plasma interactions at high intensities" using high power lasers ...and in the next generation accelerators" (National Nuclear Laboratory).
To maximise the benefits that companies gain from the centre, the HPC outreach and engagement programme will include a series of industrial user workshops that will be held shortly after commissioning to demonstrate and showcase the HPC facilities through exemplar calculations on real industrial problems. This will align potential industrial users with academics across the partner universities who can provide the best guidance and training on exploiting the opportunities afforded by the HPC centre. We recognise that supercomputing is an enabling resource not only for industry majors, but also for innovative SMEs that often make key supply chain contributions. In order to reach key industrial constituencies that do not presently access the power of supercomputing, current industrial partners of the collaborating universities will be invited to these workshops and encouraged to invite their supply chain and support SMEs. The provision of bespoke executive education and continuous professional development (CPD) will also be beneficial features of the centre and these will be used to drive and stimulate adoption of HPC methodologies by industry.
Organisations
Publications
Pollard V
(2020)
Structurally Defined Ring-Opening and Insertion of Pinacolborane into Aluminium-Nitrogen Bonds of Sterically Demanding Dialkylaluminium Amides
in European Journal of Inorganic Chemistry
Bruce G
(2017)
Sub-Doppler laser cooling of 40 K with Raman gray molasses on the ${D}_{2}$ line
in Journal of Physics B: Atomic, Molecular and Optical Physics
Aktas B
(2020)
Suppression of Tip Vortex Cavitation Noise of Propellers using PressurePoresTM Technology
in Journal of Marine Science and Engineering
Dongari N
(2012)
The effect of Knudsen layers on rarefied cylindrical Couette gas flows
in Microfluidics and Nanofluidics
Jimeno G
(2021)
The effect of particle size on flow in a continuous oscillatory baffled reactor using CFD
in The Canadian Journal of Chemical Engineering
Wang E
(2017)
The effect of spacing on the vortex-induced vibrations of two tandem flexible cylinders
in Physics of Fluids
Prior C
(2016)
The emergence of braided magnetic fields
in Geophysical & Astrophysical Fluid Dynamics
Borg MK
(2014)
The FADE mass-stat: a technique for inserting or deleting particles in molecular dynamics simulations.
in The Journal of chemical physics
Coles SW
(2017)
The nanostructure of a lithium glyme solvate ionic liquid at electrified interfaces.
in Physical chemistry chemical physics : PCCP
MacTaggart D
(2019)
The plasmoid instability in a confined solar flare
in Monthly Notices of the Royal Astronomical Society: Letters
MacTaggart D
(2016)
THE PRE-PENUMBRAL MAGNETIC CANOPY IN THE SOLAR ATMOSPHERE
in The Astrophysical Journal Letters
Centi A
(2019)
The role of charge-matching in nanoporous materials formation
in Materials Horizons
Ortiz-Suarez ML
(2016)
The Structural Basis for Lipid and Endotoxin Binding in RP105-MD-1, and Consequences for Regulation of Host Lipopolysaccharide Sensitivity.
in Structure (London, England : 1993)
Hill JG
(2013)
Theoretical insights into the nature of halogen bonding in prereactive complexes.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Gulru Babac (Author)
(2012)
Thermal transpiration of nanoscale gas flow
Al Qaraghuli MM
(2018)
Thinking outside the Laboratory: Analyses of Antibody Structure and Dynamics within Different Solvent Environments in Molecular Dynamics (MD) Simulations.
in Antibodies (Basel, Switzerland)
Yang X
(2017)
Three electron beams from a laser-plasma wakefield accelerator and the energy apportioning question.
in Scientific reports
Kaczmarczyk L
(2013)
Three-dimensional brittle fracture: configurational-force-driven crack propagation
Kaczmarczyk L
(2014)
Three-dimensional brittle fracture: configurational-force-driven crack propagation CONFIGURATIONAL-FORCE-DRIVEN CRACK PROPAGATION
in International Journal for Numerical Methods in Engineering
Hu J
(2014)
Three-dimensional effects on the translational locomotion of a passive heaving wing
in Journal of Fluids and Structures
Wang E
(2017)
Three-dimensional numerical simulation of two-degree-of-freedom VIV of a circular cylinder with varying natural frequency ratios at Re = 500
in Journal of Fluids and Structures
Jimenez-Garcia A
(2017)
Tiltrotor CFD Part I - validation
in The Aeronautical Journal
Jimenez-Garcia A
(2017)
Tiltrotor CFD Part II - aerodynamic optimisation of tiltrotor blades
in The Aeronautical Journal
Lockerby D
(2013)
Time-step coupling for hybrid simulations of multiscale flows
in Journal of Computational Physics
Ullah A
(2016)
Towards a Biologically Inspired Soft Switching Approach for Cloud Resource Provisioning
in Cognitive Computation
Tooley MP
(2017)
Towards Attosecond High-Energy Electron Bunches: Controlling Self-Injection in Laser-Wakefield Accelerators Through Plasma-Density Modulation.
in Physical review letters
Dornmair I
(2016)
Towards plasma-driven free-electron lasers
Xu G
(2018)
Turbulent Mixing Simulation via a Quantum Algorithm
in AIAA Journal
Campbell L
(2014)
Two-colour free electron laser with wide frequency separation using a single monoenergetic electron beam
in New Journal of Physics
Mancini O
(2018)
Tyrosine Rotamer States in Beta Amyloid: Signatures of Aggregation and Fibrillation.
in ACS omega
Denholm J
(2018)
Universal behavior in finite 2D kinetic ferromagnets
Traczykowski P
(2022)
Up-sampling of electron beam simulation particles with addition of shot-noise
Traczykowski P
(2023)
Up-sampling of electron beam simulation particles with addition of shot-noise
in Computer Physics Communications
Sasselli IR
(2016)
Using experimental and computational energy equilibration to understand hierarchical self-assembly of Fmoc-dipeptide amphiphiles.
in Soft matter
Fitzgibbon T
(2019)
Validation of the Steady-State Hover Formulation for Accurate Performance Predictions
in AIAA Journal
Campbell L
(2017)
Velocity dispersion of correlated energy spread electron beams in the free electron laser
in New Journal of Physics
Nishanth Dongari (Author)
(2012)
Velocity inversion in cylindrical Couette gas flows
Ritos K
(2019)
Wall-pressure spectra models for supersonic and hypersonic turbulent boundary layers
in Journal of Sound and Vibration
Capobianchi P
(2017)
Walls and domain shape effects on the thermal Marangoni migration of three-dimensional droplets
in Physics of Fluids
Zhang J
(2015)
Wetting and evaporation of salt-water nanodroplets: A molecular dynamics investigation.
in Physical review. E, Statistical, nonlinear, and soft matter physics
Campbell L.T.
(2017)
Wide bandwidth, frequency modulated free electron laser
in Proceedings of the 38th International Free-Electron Laser Conference, FEL 2017
Morgan J
(2022)
X-ray pulse generation with ultra-fast flipping of its orbital angular momentum
in Optics Express
Description | The University of Strathclyde has successfully hosted and managed the ARCHIE-WeSt Tier 2 Regional High Performance Computing (HPC) Centre since 2012. ARCHIE-WeSt is a consortium of 5 Universities in the West of Scotland created with £1.3M capital investment from EPSRC. Amongst the key outputs and achievements through this period to date, ARCHIE-WeSt has supported the work of 130 PhD students with substantial computational requirements; facilitated the generation of over 300 academic and conference papers; fostered 35 partnerships between academia and industry; and trained 380 users across fields as diverse as advanced manufacturing, business analytics, spacecraft re-entry, and high energy physics. During the last year, ARCHIE (the computer itself) has been running consistently at 85% capacity with an aggregate of 155 users. Strathclyde has been the primary beneficiary of this facility with researchers from every department across the Faculties of Science & Engineering using the facility to some extent, as well as some users from the department of Economics and Management Science, along with recent expressions of interest from the department of Psychology. During its lifetime, ARCHIE has underpinned a research grant portfolio in excess of £30M across the University, so that ARCHIE-WeSt played an important role in the successes of the 2014 REF results. |
Exploitation Route | N/A |
Sectors | Other |
Title | Bovine Serum Albumin (BSA) Adsorption on Silica |
Description | Data set to accompany the paper "How Negatively Charged Proteins Adsorb to Negatively Charged Surfaces - a Molecular Dynamics Study of BSA Adsorption on Silica". It contains run files for a NAMD simulation, plus a short trajectory file that can be analysed. |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Impact | n/a |