Materials and Molecular Modelling (MMM) Exascale Design and Development Working Group (DDWG)
Lead Research Organisation:
University of York
Department Name: Physics
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Publications
Keal T
(2022)
Materials and Molecular Modeling at the Exascale
in Computing in Science & Engineering
Parsons M
(2021)
Research Software Engineer Knowledge Integration Landscape Review
Smith M
(2022)
Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC
in Computing in Science & Engineering
| Description | This project assembled a large community of experts in computational modelling of materials and molecules, to determine what our needs were for the next generation of supercomputers ("exascale computers") and what science such machines would enable. Seven key scientific approaches and applications were identified, from extremely accurate, computationally demanding quantum mechanical simulations, to more approximate, faster methods using parameterised interatomic forces or machine-learning. We also examined the challenges our various modelling programs will face when used on exascale computers, and how to enhance and re-engineer the software to overcome the challenges and take full advantage of exascale machines. |
| Exploitation Route | The primary goals were to identify the scientific needs for exascale high-performance computing (HPC), and the software challenges faced in exploiting exascale HPC. The scientific case could be used to help build a scientific and business case for an exascale facility, e.g. to HM Govt. The identified challenges are directly useful for research software engineers and scientific software developers, as well as computer hardware vendors - particularly as we seek to co-design hardware/software solutions for the future. |
| Sectors | Chemicals,Digital/Communication/Information Technologies (including Software),Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| URL | http://mmmhub.ac.uk/mmm-themes |
| Description | The findings contributed to a Research Software Engineer Knowledge Integration Landscape Review, which is being used to shape policy and future funding calls within UKRI. The work developed in the CASTEP computer program has been merged with the main codebase, and included in 20.1 and later releases. CASTEP is available at no cost for non-commercial use worldwide, and marketed commercially worldwide by Dassault Systemes. CASTEP is used by around 1000 companies and academic groups worldwide, and is cited in support of over 250 patents. |
| First Year Of Impact | 2021 |
| Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| Impact Types | Policy & public services |
| 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 | NVIDIA |
| Organisation | NVIDIA |
| Country | Global |
| Sector | Private |
| PI Contribution | Developing a GPU port of the CASTEP code |
| Collaborator Contribution | 2 GPU-based compute cards, compilers, access to NVIDIA's development cluster and expert engineering advice |
| Impact | On-going work |
| Start Year | 2018 |
| Title | Atomistic simulation Python API |
| Description | A generic API to provide an abstract interface to atomistic simulation programs, without needing to know the implementation details of the simulation programs themselves. This enables high-level software frameworks and workflows to switch easily between different simulation packages (for example, to compute forces); similarly, developers of simulation software implement this API in their programs, and immediately have their software be usable in the high-level tools. |
| Type Of Technology | Software |
| Year Produced | 2021 |
| Open Source License? | Yes |
| Impact | An initial implementation of this API has been developed in CASTEP, which has already been used to develop advanced transition-state search methods. |
| URL | https://bitbucket.org/byornski/dft-python-api/ |
| Title | CASTEP 22 |
| Description | CASTEP is a software package for predictive, quantum-mechanical simulations of materials and chemicals. It is based on density functional theory, and can simulate a wide range of materials proprieties including energetics, the structure at the atomic level, vibrational properties and electronic response properties. In particular, it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. CASTEP version 22 included a top-level Python layer to enable CASTEP to be embedded within other computational workflows, for example transition-state searches or multiscale modelling. |
| Type Of Technology | Software |
| Year Produced | 2021 |
| Impact | CASTEP is used by around 1000 companies and research groups around the world. The key papers describing CASTEP are cited over 1000/year and CASTEP is cited in support of over 250 patents. CASTEP is available under a free-of-charge licence to academia worldwide, and marketed commercially worldwide by Dassault Systemes. |
| URL | http://www.castep.org |
| Description | DDWG meeting with Intel |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Industry/Business |
| Results and Impact | Bring development activities between UK's Materials and Molecular Modelling academic community and Intel closer Discussions followed a talk by Intel on OneAPI: A Unified, Standards-Based Programming Model Abstract: Modern workload diversity necessitates the need for architectural diversity; no single architecture is best for every workload. XPUs, including CPUs, GPUs, FPGAs, and other accelerators, are required to extract high performance. Intel® oneAPI products will deliver the tools needed to deploy applications and solutions across these architectures. Its set of complementary toolkits-a base kit and specialty add-ons-simplify programming and help developers improve efficiency and innovation. The core Intel® oneAPI DPC++/C++ Compiler and libraries implement the oneAPI industry specifications available at oneapi.com. |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://mmmhub.ac.uk/2021/01/11/intel-oneapi-a-unified-standards-based-programming-model/ |
| Description | Monthly meetings of the wider MMM DDWG Project Partners |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Monthly meetings to establish future strategy of Exascale requirements in the UK in the area of materials and molecular modelling research |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://mmmhub.ac.uk/excalibur-project-partners/ |
| Description | OpenACC Summit |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Invited talk at the OpenACC Summit, presenting our work to port the CASTEP software to GPUs using OpenACC to an international audience of scientists, RSEs and researchers. |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://www.openacc.org/events/summit-2022 |
| Description | Presentation by SMW to the CCP5 Committee |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Described the on-going efforts (MMM DDWG, PAX-HPC, QEVEC, SEAVEA) within the Excalibur Project that is relevant to the network of researchers supported by the Computational Collaborative Project 5 (see https://www.ccp5.ac.uk/). Discussed how members of CCP5 could get involved. |
| Year(s) Of Engagement Activity | 2023 |
| 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 | Webform Survey to UK's MMM community |
| Form Of Engagement Activity | Engagement focused website, blog or social media channel |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Outreach questionnaire activity to the UK Materials and Molecular Modelling community. The invitation sent out to members of MCC, UKCP, CCP5, CCP9, TYC and the MMM (the estimated number engaging in this activity is based on the number of responses received). We wanted to know what type of simulation a member of this community would run if they had the current national high performance computer to themselves (or a resources that was ten times the size of UK's tier-1 HPC facility), any technical barriers that currently prevents running such large scale simulations, and what the impact would be achieved if these simulations were successfully completed. Data collected helped steer the project (focus of our effort with respect to ensuring the MMM community is ready to exploit exascale HPC if and when such facilities become available). |
| Year(s) Of Engagement Activity | 2020 |
| Description | Weekly steering committee meetings |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Weekly hour-long meetings of the steering committee (Design & Development Working Group) to plan strategic activity of the Exascale grant |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://mmmhub.ac.uk/excalibur-ddwg/ |