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
Macdonald PA
(2023)
Alkali Metal Dihydropyridines in Transfer Hydrogenation Catalysis of Imines: Amide Basicity versus Hydride Surrogacy.
in Angewandte Chemie (International ed. in English)
Ansari S
(2016)
Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations
in The Journal of Physical Chemistry B
Önskog T
(2015)
An accurate treatment of diffuse reflection boundary conditions for a stochastic particle Fokker-Planck algorithm with large time steps
in Physica A: Statistical Mechanics and its Applications
Van Teijlingen A
(2024)
An active machine learning discovery platform for membrane-disrupting and pore-forming peptides
in Physical Chemistry Chemical Physics
Fan P
(2021)
An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of gallium arsenide
in Computational Materials Science
Chavoshi S
(2016)
An atomistic simulation investigation on chip related phenomena in nanometric cutting of single crystal silicon at elevated temperatures
in Computational Materials Science
Manning JRH
(2017)
An Eco-Friendly, Tunable and Scalable Method for Producing Porous Functional Nanomaterials Designed Using Molecular Interactions.
in ChemSusChem
DT Phan (Author)
(2013)
An efficient genetic algorithm for the design optimization of cold-formed steel portal frame buildings
in Steel and Composite Structures
Phan D
(2013)
An efficient genetic algorithm for the design optimization of cold-formed steel portal frame buildings
in Steel and Composite Structures
Yilmaz N
(2020)
An experimental and numerical investigation of propeller-rudder-hull interaction in the presence of tip vortex cavitation (TVC)
in Ocean Engineering
Brown M
(2017)
An extended model of the quantum free-electron laser
in Optics Express
Brown M
(2017)
An extended model of the quantum free-electron laser
Yilmaz N
(2019)
An improved Mesh Adaption and Refinement approach to Cavitation Simulation (MARCS) of propellers
in Ocean Engineering
Tezdogan T
(2018)
An investigation into fishing boat optimisation using a hybrid algorithm
in Ocean Engineering
Guarato F
(2013)
An investigation of acoustic beam patterns for the sonar localization problem using a beam based method.
in The Journal of the Acoustical Society of America
Laidlaw G
(2018)
An N-Heterocyclic Carbene with a Saturated Backbone and Spatially-Defined Steric Impact
in Zeitschrift für anorganische und allgemeine Chemie
Vieux G
(2017)
An ultra-high gain and efficient amplifier based on Raman amplification in plasma.
in Scientific reports
Vetrisano M
(2017)
Analysis of spacecraft disposal solutions from LPO to the Moon with high order polynomial expansions
in Advances in Space Research
Campbell L
(2020)
Analysis of ultra-short bunches in free-electron lasers
in New Journal of Physics
Campbell L
(2020)
Analysis of Ultra-Short Bunches in Free-Electron Lasers
Urquhart RJ
(2024)
ANI neural network potentials for small molecule pKa prediction.
in Physical chemistry chemical physics : PCCP
Al Qaraghuli MM
(2020)
Antibody-protein binding and conformational changes: identifying allosteric signalling pathways to engineer a better effector response.
in Scientific reports
Colonia S
(2017)
Assessment and Calibration of the ?-Equation Transition Model at Low Mach
in AIAA Journal
Gorash Y.
(2018)
Assessment of leak tightness for swellable elastomeric seals considering fluid-structure interaction with the CEL approach
in 24th International Conference on Fluid Sealing
Chavoshi S
(2016)
Atomic-scale characterization of occurring phenomena during hot nanometric cutting of single crystal 3C-SiC
in RSC Advances
Morgan J
(2021)
Attosecond polarization modulation of x-ray radiation in a free-electron laser
in Physical Review Accelerators and Beams
Platts J
(2012)
Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods
in Journal of Chemical Theory and Computation
Arokianathar J
(2020)
Benzylic C-H Functionalisation by [Et 3 SiH+KO t Bu] leads to Radical Rearrangements in o- tolyl Aryl Ethers, Amines and Sulfides
in Advanced Synthesis & Catalysis
Van Teijlingen A
(2021)
Beyond Tripeptides Two-Step Active Machine Learning for Very Large Data sets.
in Journal of chemical theory and computation
Liu W
(2019)
Bilge keel design for the traditional fishing boats of Indonesia's East Java
in International Journal of Naval Architecture and Ocean Engineering
Moreira IP
(2017)
Biocatalytic Self-Assembly of Tripeptide Gels and Emulsions.
in Langmuir : the ACS journal of surfaces and colloids
Docherty S
(2013)
Boundary conditions for molecular dynamics simulations of water transport through nanotubes
in Proceedings of the Institution of Mechanical Engineers, Part C: Journal of Mechanical Engineering Science
Kubiak-Ossowska K
(2017)
Bovine Serum Albumin Adsorption at a Silica Surface Explored by Simulation and Experiment.
in The journal of physical chemistry. B
Colonia S
(2016)
Calibration of the 7-Equation Transition Model for High Reynolds Flows at Low Mach
in Journal of Physics: Conference Series
Whitelaw M
(2022)
Catalytic hydrophosphination of alkynes using structurally diverse sodium diphenylphosphide donor complexes
in Cell Reports Physical Science
Whitelaw M
(2022)
Catalytic hydrophosphination of alkynes using structurally diverse sodium diphenylphosphide donor complexes
in Cell Reports Physical Science
Loupy G
(2018)
Cavity Flow over a Transonic Weapons Bay During Door Operation
in Journal of Aircraft
Zhou P.
(2014)
CFD simulations of absorption reaction in Carbon solidification processes
in Transport Means - Proceedings of the International Conference
López A
(2018)
CFD study of fluid flow changes with erosion
in Computer Physics Communications
López A
(2015)
CFD study of Jet Impingement Test erosion using Ansys Fluent® and OpenFOAM®
in Computer Physics Communications
Ibrahim KS
(2021)
Characterisation of gut microbiota of obesity and type 2 diabetes in a rodent model.
in Bioscience of microbiota, food and health
Hoste J
(2019)
Characterisation of the eddy dissipation model for the analysis of hydrogen-fuelled scramjets
in The Aeronautical Journal
Saaristo M
(2017)
Characterisation of the transcriptome of male and female wild-type guppy brains with RNA-Seq and consequences of exposure to the pharmaceutical pollutant, 17a-ethinyl estradiol.
in Aquatic toxicology (Amsterdam, Netherlands)
Ramos Sasselli I
(2016)
CHARMM force field parameterization protocol for self-assembling peptide amphiphiles: the Fmoc moiety.
in Physical chemistry chemical physics : PCCP
Robb G
(2017)
Collective dynamics out of thermodynamic equilibrium.
in Physical review. E
Smith BR
(2016)
Combining random forest and 2D correlation analysis to identify serum spectral signatures for neuro-oncology.
in The Analyst
Misin M
(2015)
Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM.
in The Journal of chemical physics
| 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 |