Materials and Molecular Modelling Exascale Design and Development Working Group
Lead Research Organisation:
University of Lincoln
Department Name: School of Maths and Physics
Abstract
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Organisations
People |
ORCID iD |
| Matthew Watkins (Principal Investigator) |
Publications
Keal T
(2022)
Materials and Molecular Modeling at the Exascale
in Computing in Science & Engineering
Kühne TD
(2020)
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
in The Journal of chemical physics
| Description | During work on the project we identified key algorithmic similarities between our own work in the materials modelling area and that in particle based simulations used in cosmology and engineering. Further details are provided in the main submission - grant ref EP/V001507/1. |
| Exploitation Route | The outcomes are going to incrementally feed into materials modelling software and in future work across other areas highlighted above. The main findings will be used to ready materials modelling codes for the next generation of heterogenous architectures towards the exascale. |
| Sectors | Chemicals,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| URL | https://mmmhub.ac.uk/about-excalibur/ |
| Description | The impact of this work is recorded against grant ref EP/V001507/1 |
| First Year Of Impact | 2021 |
| 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 | 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 | 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/ |