HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM
Lead Research Organisation:
University College London
Department Name: Chemistry
Abstract
High End Computing (HEC), or supercomputers, provides exciting opportunities in understanding and increasingly predicting the properties of complex materials through atomistic and electronic structure modelling. The scope and power of our simulations rely on the software we create to match the expanding capabilities provided by the latest development in hardware. Our project will build on the expertise in the UK HEC Materials Chemistry Consortium, to exploit the UK's world-leading supercomputer in a wide-ranging programme of research in the chemistry and physics of functional materials that are used in applications and devices including solar cells, light powerful eco batteries, large flexible electronic displays, self-cleaning and smart windows, improved mobile phones, cheaper and more efficient production of bulk and fine chemicals from detergents to medicines; and thus transforming lives of people and society.
The project will develop five themes in applications and three on fundamental aspects of materials, bringing together the best minds of the UK academic community who represent over 25 universities. Close collaboration and scientific interactions between our themes will promote rapid progress and advancement of novel solutions benefiting both applied and fundamental developments.
Tuning properties of materials forms the backbone of research in Energy Generation, Storage and Transport, which is a key application theme for UK's economy, which relies heavily on power consumption. We will target the performance of materials used in both batteries and fuel cells; and novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets include increasing efficiency in industrial processes and more efficient reduction in pollution, including exhaust fumes of petrol or diesel vehicles. New Environmental and Smart Materials will safely store radioactive waste, capture greenhouse gases for long-term storage, filter toxins and pollutants from water, thus improving our environment. This theme will also focus on smart materials used in self cleaning windows, and windows that allow heat from sunlight to enter or be reflected depending on the current temperature of the glass. Research in Soft Matter and Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting; with a focus on synthetic bone replacement materials. Soft matter also poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels. Materials Discovery will support both screening and global optimisation based approaches to a broad range of materials. Applications include, for example, screening different chemical dopants, which directly affects a targeted physical property of the material, to improve the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule. As different solid phases of a molecule will typical dissolve at different rates, it is extremely important to administer the correct form or a higher/lower dose will result.
Fundamental themes cover research in physics and chemistry of matter organised at all scales from Bulk to Surfaces and Interfaces to Low Dimensional Materials (e.g. nanotubes and particles). The challenges are in addressing the morphology, atomic structure and stability of different phases; defects and their effects; material growth, corrosion and dissolution; the structure and behaviour of interfaces. Example applications of nanomaterials include: in suntan lotions, smart windows and pigments, drug delivery, etc.
To undertake these difficult and challenging simulations we will need computer software that can accurately model, both reproduce and predict, the materials of interest at the atomic and electronic scale. It is essential that our software is optimised for performance on the latest supercomputers.
The project will develop five themes in applications and three on fundamental aspects of materials, bringing together the best minds of the UK academic community who represent over 25 universities. Close collaboration and scientific interactions between our themes will promote rapid progress and advancement of novel solutions benefiting both applied and fundamental developments.
Tuning properties of materials forms the backbone of research in Energy Generation, Storage and Transport, which is a key application theme for UK's economy, which relies heavily on power consumption. We will target the performance of materials used in both batteries and fuel cells; and novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets include increasing efficiency in industrial processes and more efficient reduction in pollution, including exhaust fumes of petrol or diesel vehicles. New Environmental and Smart Materials will safely store radioactive waste, capture greenhouse gases for long-term storage, filter toxins and pollutants from water, thus improving our environment. This theme will also focus on smart materials used in self cleaning windows, and windows that allow heat from sunlight to enter or be reflected depending on the current temperature of the glass. Research in Soft Matter and Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting; with a focus on synthetic bone replacement materials. Soft matter also poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels. Materials Discovery will support both screening and global optimisation based approaches to a broad range of materials. Applications include, for example, screening different chemical dopants, which directly affects a targeted physical property of the material, to improve the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule. As different solid phases of a molecule will typical dissolve at different rates, it is extremely important to administer the correct form or a higher/lower dose will result.
Fundamental themes cover research in physics and chemistry of matter organised at all scales from Bulk to Surfaces and Interfaces to Low Dimensional Materials (e.g. nanotubes and particles). The challenges are in addressing the morphology, atomic structure and stability of different phases; defects and their effects; material growth, corrosion and dissolution; the structure and behaviour of interfaces. Example applications of nanomaterials include: in suntan lotions, smart windows and pigments, drug delivery, etc.
To undertake these difficult and challenging simulations we will need computer software that can accurately model, both reproduce and predict, the materials of interest at the atomic and electronic scale. It is essential that our software is optimised for performance on the latest supercomputers.
Planned Impact
The impact of the work of the HEC Materials Chemistry Consortium is substantial and widespread. Materials performance underpins a large number of industrial processes, which are instrumental in maintaining global wealth and health, as well as playing a key role in developing processes that are both environmentally and economically sustainable. The work supported by our Consortium will have impact on the industrial sector, including chemicals, energy, and electronics industries, on society more generally, and on academic communities in chemistry, physics, materials and computational sciences. Our consortium will help to ensure the continual leadership of UK science in a strongly competitive field.
The specific areas of impact will be:
(i) Industry, where modelling and simulation are now integral tools in the design and optimisation of materials. All the themes of the Consortium have direct relevance to industry, and Consortium members have active colorations with several UK industrial partners, including Johnson Matthey, GlaxoSmith Kline, and BP (see Pathways to Impact for a more complete list). The project will, therefore, contribute to the continuing competitiveness of the UK economy.
(ii) The General Public and policy makers to whom the work of the Consortium will be communicated by both our and ARCHER's websites and a variety of outreach events with which we will promote the key role of materials developments and computational modelling in areas of general interest to the public including energy technologies and policy.
(iii) Academic Groups - both experimental and computational - where the extensive network of the Consortium will ensure the effective dissemination of its results with much of the work of the Consortium feeding into other projects. The software developed will be of wide benefit, while the expertise of the Consortium in managing HEC resources will be of benefit to new consortia.
The specific areas of impact will be:
(i) Industry, where modelling and simulation are now integral tools in the design and optimisation of materials. All the themes of the Consortium have direct relevance to industry, and Consortium members have active colorations with several UK industrial partners, including Johnson Matthey, GlaxoSmith Kline, and BP (see Pathways to Impact for a more complete list). The project will, therefore, contribute to the continuing competitiveness of the UK economy.
(ii) The General Public and policy makers to whom the work of the Consortium will be communicated by both our and ARCHER's websites and a variety of outreach events with which we will promote the key role of materials developments and computational modelling in areas of general interest to the public including energy technologies and policy.
(iii) Academic Groups - both experimental and computational - where the extensive network of the Consortium will ensure the effective dissemination of its results with much of the work of the Consortium feeding into other projects. The software developed will be of wide benefit, while the expertise of the Consortium in managing HEC resources will be of benefit to new consortia.
Publications
Sohail B
(2023)
Donor-Acceptor Co-Adsorption Ratio Controls the Structure and Electronic Properties of Two-Dimensional Alkali-Organic Networks on Ag(100).
in The journal of physical chemistry. C, Nanomaterials and interfaces
Smith W
(2020)
Molecular simulation and the collaborative computational projects
in The European Physical Journal H
Smith T
(2023)
Structural dynamics of Schottky and Frenkel defects in CeO 2 : a density-functional theory study
in Journal of Physics: Energy
Smith T
(2022)
Structure and Properties of Cubic PuH2 and PuH3: A Density Functional Theory Study
in Crystals
Smith P
(2019)
On the interaction of hyaluronic acid with synovial fluid lipid membranes.
in Physical chemistry chemical physics : PCCP
Smith P
(2020)
Two Coexisting Membrane Structures Are Defined by Lateral and Transbilayer Interactions between Sphingomyelin and Cholesterol.
in Langmuir : the ACS journal of surfaces and colloids
Smith P
(2021)
Asymmetric glycerophospholipids impart distinctive biophysical properties to lipid bilayers
in Biophysical Journal
Smith P
(2021)
LiPyphilic: A Python Toolkit for the Analysis of Lipid Membrane Simulations.
in Journal of chemical theory and computation
Smith LR
(2021)
Gas Phase Glycerol Valorization over Ceria Nanostructures with Well-Defined Morphologies.
in ACS catalysis
Smiles M
(2021)
Ge 4s 2 lone pairs and band alignments in GeS and GeSe for photovoltaics
in Journal of Materials Chemistry A
Slocombe L
(2022)
Proton transfer during DNA strand separation as a source of mutagenic guanine-cytosine tautomers.
in Communications chemistry
Slocombe L
(2023)
Quantum Tunnelling Effects in the Guanine-Thymine Wobble Misincorporation via Tautomerism.
in The journal of physical chemistry letters
Skelton JM
(2020)
Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn-Sham Orbitals for Predicting the Properties of Semiconductors.
in Journal of chemical theory and computation
Skelton J
(2021)
Approximate models for the lattice thermal conductivity of alloy thermoelectrics
in Journal of Materials Chemistry C
Skelton J
(2020)
Lattice dynamics of Pnma Sn(S 1-x Se x ) solid solutions: energetics, phonon spectra and thermal transport
in Journal of Physics: Energy
Silveri F
(2019)
Hydrogen adsorption on transition metal carbides: a DFT study.
in Physical chemistry chemical physics : PCCP
Sicard F
(2019)
Nanoparticles Actively Fragment Armored Droplets.
in ACS nano
Description | The Materials Chemistry Consortium is a broadly based but coherent grouping comprising 96 academic groups based in 39 UK institutions, which exploits High Performance Computing (over 600 registered users of the ARCHER service, and 400 registered users of ARCHER2 in the first 4 months of this new national service) in key areas of the chemistry and physics of materials. The emphasis is on modelling at the atomic and molecular level but with growing links to models at larger length and time scales. Founded in 1994, the Consortium's scientific remit has proved to be highly dynamic with the recruitment of new members and the current scientific programme embraces five themes on applications (materials for energy generation, storage and transport; biomaterials and soft matter; smart and environmental materials; materials discovery; reactivity and catalysis) and three on fundamental aspects of materials. Outputs include the development and optimisation of internationally leading materials modelling software for HPC, as well as discoveries (e.g. mechanism of phenomena, and the prediction of structure and properties of new or synthesised materials) made upon using these codes within the seven themes listed above. The work of the consortium that benefited from HEC resources allocated under this and previous EPSRC funding generates over 100 publications per year in leading scientific journals. |
Exploitation Route | The work of the Materials Chemistry Consortium has relevance and importance to the economy, including manufacturing and pharmaceuticals, General Public and policy makers. The impact of the work of the Materials Chemistry Consortium is substantial and widespread as materials performance underpins a large sector of industry. For example, key properties of materials used in batteries for energy storage and transport or materials employed in energy generation or capture (solar panels) can be tuned by changing their composition. National computer resources made available to members via this grant enables the screening through many possible candidates much more efficiently and safely than can be achieved physically by synthesising these materials; predictions for the best candidates are published for use by industry. Moreover, insight into the atomic and electronic mechanisms of key physical processes and chemical reactions are also uncovered leading to the design of smart materials (for use in, for example, self-cleaning and/or reactive windows) or more efficient chemical processes (via discovery of better, or more efficient catalysts for reactions required in industrial chemical plants to produce wanted chemicals and in car exhausts to remove unwanted gas molecules). The development of impact is further fostered by the strong links between the consortium and industrial groups. |
Sectors | Aerospace, Defence and Marine,Agriculture, Food and Drink,Chemicals,Construction,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport |
URL | http://mcc.hec.ac.uk/ |
Description | The funding supports one of the UK's High End Compute (HEC) consortia, i.e. the Materials Chemistry Consortium (MCC) that has expanded its membership and continues to have a major impact on a wide range of academic and industrial groups by both developing software for High Performance Computer (HPC) applications and by its extensive applications program that simultaneously provides valuable knowledge exchange and especially training at the postgraduate and postdoctoral levels, e.g., in efficient use of HPC, scientific research, dissemination via conferences, publications (MCC generates >100 per year), and interaction with industry. The themes within the consortium include several areas of high economic and societal impact including energy materials, catalysis, environment, and biomaterials. The members of the consortium have several collaborative projects with industrial laboratories in the chemicals and pharmaceuticals sectors. The consortium model for HPC enabled science is recognized as an effective vehicle for exploiting these resources and has assisted the development of policy for HPC development and applications. Via its active participation in UK's Excalibur project, the MCC contributes to the efforts towards ensuring the UK is ready for the next generation of supercomputers (currently, this is targeted at the arrival of exascale computers) both in terms of developing appropriate software as well as training staff, i.e. research software engineers, who are internationally leading experts in optimizing and applying scientific software on such hardware. Likewise, the MCC is active investigating the potential benefits of using Quantum Computers (QC) in materials research. One of the founders of UK's QC CCP network. |
Sector | Aerospace, Defence and Marine,Agriculture, Food and Drink,Chemicals,Construction,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport |
Impact Types | Cultural,Societal,Economic |
Description | Blueprint for Exascale Computing |
Geographic Reach | National |
Policy Influence Type | Contribution to a national consultation/review |
URL | https://epsrc.ukri.org/funding/calls/excalibur-high-priority-use-cases-phase-1/ |
Description | Procrument of ARCHER2 (Member of Project Working Group; Chair of Bench Marking Team) |
Geographic Reach | National |
Policy Influence Type | Participation in a guidance/advisory committee |
Description | Particles At eXascale on High Performance Computers (PAX-HPC) |
Amount | £3,041,190 (GBP) |
Funding ID | EP/W026775/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 12/2021 |
End | 11/2024 |
Description | The Materials and Molecular Modelling Hub |
Amount | £4,510,207 (GBP) |
Funding ID | EP/T022213/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 01/2020 |
End | 12/2023 |
Title | Data for "Adsorption of Small Organic Molecules on the alpha-Al2O3 (0001) Mineral Surface: A Computational Study" |
Description | Optimised structures of adsorption configurations of organic molecules on the alpha-Al2O3 (0001) surface |
Type Of Material | Database/Collection of data |
Year Produced | 2022 |
Provided To Others? | Yes |
URL | https://figshare.shef.ac.uk/articles/dataset/Data_for_Adsorption_of_Small_Organic_Molecules_on_the_a... |
Title | Data for: "Atomic-scale modelling of organic matter in soil: Adsorption of organic molecules and biopolymers on the hydroxylated alpha-Al2O3 (0001) surface" |
Description | Coordinates (xyz format) of adsorption configurations of methanol, methylamine, acetamide, methylacetate, acetic acid, cellulose, chitin, chitosan and pectin on the hydroxylated alpha-Al2O3 (0001) surface. The files with small molecules adsorbed on the alpha-Al2O3 slab are labelled "Al2O3-OH-221-12L-{molecule}-{number}.xyz", where "221" refers to the 2x2x1 extended surface supercell, 12L refers to 12 atomic layers - the thickness of the Al2O3 slab, {molecule} is the molecule name, and {number} is the number of the adsorption configuration, in the order of stability. The files with biomolecules adsorbed on the alpha-Al2O3 slab are labelled "Al2O3-OH-661-12L-{molecule}-{label}.xyz", where "661" refers to the 6x6x1 extended surface supercell, 12L refers to 12 atomic layers - the thickness of the Al2O3 slab, {molecule} is the biomolecule name, and {label } is the letter label of the adsorption configuration. The lattice parameters for the 2x2x1 supercell where small molecules were adsorbed are: A 9.575184417 0.000000000 0.000000000 B -4.787592208 8.292352951 0.000000000 C 0.000000000 0.000000000 50.000000000 The lattice parameters for the 6x6x1 supercell where biomolecules were adsorbed are: A 28.725553251 0.000000000 0.000000000 B -14.362776624 24.877058853 0.000000000 C 0.000000000 0.000000000 50.000000000 |
Type Of Material | Database/Collection of data |
Year Produced | 2023 |
Provided To Others? | Yes |
URL | https://figshare.shef.ac.uk/articles/dataset/Data_for_Atomic-scale_modelling_of_organic_matter_in_so... |
Title | Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces: Figure data |
Description | Each file contains all model datapoints for each named figure. |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | https://figshare.com/articles/dataset/Determining_the_effect_of_hot_electron_dissipation_on_molecula... |
Title | Exploring and Expanding the Fe-Terephthalate Metal-Organic Framework Phase Space by Coordination and Oxidation Modulation |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://researchdata.gla.ac.uk/id/eprint/1194 |
Title | Py-ChemShell first beta release (v19.0) |
Description | Py-ChemShell is the python-based version of the ChemShell multiscale computational chemistry environment, a leading package for combined quantum mechanical/molecular mechanical simulations. |
Type Of Technology | Software |
Year Produced | 2019 |
Open Source License? | Yes |
Impact | The first beta release of Py-ChemShell was the first to include full functionality for materials modelling and so began the transition of the userbase from the original Tcl-based version of the software. |
Title | Py-ChemShell second beta release (v20.0) |
Description | Py-ChemShell is the python-based version of the ChemShell multiscale computational chemistry environment, a leading package for combined quantum mechanical/molecular mechanical simulations. |
Type Of Technology | Software |
Year Produced | 2020 |
Open Source License? | Yes |
Impact | The second beta release of Py-ChemShell was the first release to be recommended for production calculations on materials systems, so continuing the transition for users from the original Tcl-based version of the software. |
URL | https://www.chemshell.org |
Title | Py-ChemShell third beta release (v21.0) |
Description | Py-ChemShell is the python-based version of the ChemShell multiscale computational chemistry environment, a leading package for combined quantum mechanical/molecular mechanical simulations. |
Type Of Technology | Software |
Year Produced | 2021 |
Open Source License? | Yes |
Impact | The third beta release of Py-ChemShell was the first release to support automated import of biomolecular forcefields (CHARMM and AMBER) for QM/MM calculations, and features a new integrated workflow for setup of biomolecular systems. This is a major milestone for users in the biomolecular modelling community to transition from the original Tcl-based version of the software. It also features periodic QM/MM embedding for surface-adsorbate systems developed under the "SAINT" project. |
URL | https://www.chemshell.org |
Description | ChemShell training workshop at PRACE Autumn School 2021: Fundamentals of Biomolecular Simulations and Virtual Drug Development |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | A ChemShell biomolecular QM/MM training day was held online as part of the PRACE Autumn School 2021: Fundamentals of Biomolecular Simulations and Virtual Drug Development (20-24 Sep 2021), featuring an introduction to the DL_Software suite by Ilian Todorov, and talks and demonstrations of the ChemShell QM/MM package by Tom Keal, Kakali Sen and You Lu. |
Year(s) Of Engagement Activity | 2021 |
URL | https://events.prace-ri.eu/event/1222/ |
Description | DL_Software molecular engineering talk |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Chin Yong gave a presentation on "DL_Software: Molecular Engineering designs meet experiments" at the 5th International Conference on Global Sustainability and Chemical Engineering (ICGSCE 2021), Malaysia |
Year(s) Of Engagement Activity | 2021 |
Description | Invited Lecturer at the summer school "Hands-on DFT and beyond" held in Barcelona (26 August - 6 September, 2020) |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | European summer school, where international experts in materials modelling were invited to teach approximately 30 to 40 postgraduates from research groups typically based in Europe. Lectures on the theory were presented in the morning sessions and hands on exercises using internationally leading materials software were conducted in the afternoon. Postgraduates given the opportunity to learn from leading international experts; it is expected that they will apply the knowledge and new skills learnt during this event to their own research. I presented the theory of global optimisation as applied to predicting atomic structures of clusters and crystalline materials (bulk phases and surfaces thereof) as well as how to use the software/database developed in the WASP@N and SAINT projects. I was also able to catch up on collaborative efforts/projects with some of the other invited lecturers and established a new collaboration with one lecturer who I had not met before attending this event. |
Year(s) Of Engagement Activity | 2019 |
URL | https://th.fhi-berlin.mpg.de/meetings/dft2019/ |
Description | Invited Lecturer at the winter school "Modeling and Simulations of Materials for Energy and Environment" held in JNCASR, Bangalore (12 - 14 December 2018) |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Postgraduate students |
Results and Impact | Indian school, where international experts in materials modelling were invited to teach approximately 30 to 40 postgraduates from research groups based in universities not just within Bangalore but also from other provinces across India. Postgraduates given the opportunity to learn from leading international experts; it is expected that they will apply the knowledge and new skills learnt during this event to their own research. I presented the theory of global optimisation as applied to predicting atomic structures of clusters and crystalline materials (bulk phases and surfaces thereof) as well as how to use the software/database developed in the WASP@N and SAINT projects. |
Year(s) Of Engagement Activity | 2018 |
Description | Invited talk at 3rd EMMC (European Materials Modelling Council) International Workshop |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Industry/Business |
Results and Impact | The non-profit Association, EMMC ASBL, was created in 2019 to ensure continuity, growth and sustainability of EMMC activities for all stakeholders including modellers, materials data scientists, software owners, translators and manufacturers in Europe. The EMMC considers the integration of materials modelling and digitalisation critical for more agile and sustainable product development. |
Year(s) Of Engagement Activity | 2021 |
URL | https://emmc.eu/ |
Description | Presentation on CRYSTAL at MSSC2021 |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | Ian Bush gave a talk on "Exploiting Parallel Computing with CRYSTAL" at MSSC2021 - Ab initio Modelling in Solid State Chemistry, 20 - 24 September 2021 |
Year(s) Of Engagement Activity | 2021 |
URL | http://www.imperial.ac.uk/mssc/mssc2021/ |
Description | Presentation on DL_POLY at the MCC consortium meeting, July 2020 |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Professional Practitioners |
Results and Impact | Alin Elena gave a presentation on recent DL_POLY developments at the online Materials Chemistry Consortium meeting, 28 July 2020 |
Year(s) Of Engagement Activity | 2020 |
Description | Presentations on Exascale Challenges at the Materials and Molecular Modelling Exascale Design and Development Working Group Kick-off Workshop, May 2020 |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | CoSeC representatives Ian Bush, Thomas Keal, and Alin Elena gave talks on Exascale Challenges at the MMM DDWG kick-off workshop: "Large Single Calculations - The Scaling Out Challenge" (IB), "Complex Workflows Challenge" (TK) and "I/O Exascale Challenge" (AE). This helped shape the discussions of the working group and scope out the work for the year ahead. |
Year(s) Of Engagement Activity | 2020 |
URL | http://mmmhub.ac.uk/about-excalibur/ |
Description | STFC Seminar talk on DL_PY2F |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Professional Practitioners |
Results and Impact | You Lu gave an STFC seminar on DL_PY2F--A general-purpose Python/FORTRAN interoperability library, and its use to couple codes within the ChemShell computational chemistry environment |
Year(s) Of Engagement Activity | 2021 |