Particles At eXascale on High Performance Computers (PAX-HPC)

Lead Research Organisation: UNIVERSITY COLLEGE LONDON
Department Name: Chemistry

Abstract

Many recent breakthroughs would not have been possible without access to the most advanced supercomputers. For example, for the Chemistry Nobel Prize winners in 2013, supercomputers were used to develop powerful computing programs and software, to understand and predict complex chemical processes or for the Physics Nobel Prize in 2017 supercomputers helped to make complex calculations to detect hitherto theoretical gravitational waves.

The advent of exascale systems is the next dramatic step in this evolution. Exascale supercomputing will enable new scientific endeavour in wide areas of UK science, including advanced materials modelling, engineering and astrophysics. For instance, solving atomic and electronic structures with increasing realism to solve major societal challenges - quantum mechanically detailed simulation and steering design of batteries, electrolytic cells, solar cells, computers, lighting, and healthcare solutions, as well as enabling end-to-end simulation of transients (such as bird strike) in a jet engine, to simulation of tsunami waves over-running a series of defensive walls, or understanding the universe at a cosmological scale. Providing a level of detail to describe accurately these challenging problems can be achieved using particle-based models that interact in complicated dance that can be visualised or analysed to see how our model of nature would react in various situations. To model problems as complex as outlined the ways the particles interact must be flexible and tailored to the problem and vast quantities of particles are needed (and or complicated interactions). This proposal takes on the challenge of efficiently calculating the interacting particles on vast numbers of computer cores. The density of particles can be massively different at different locations, and it is imperative to find a way for the compute engines to have similar amounts of work - novel algorithms to distribute the work over different types of compute engines will be developed and used to develop and run frontier simulations of real-world challenges.

There is a high cost of both purchasing and running an exascale system, so it is imperative that appropriate software is developed before users gain access to exascale facilities. By definition, exascale supercomputers will be three orders of magnitude more powerful than current UK facilities, which will be achieved by a larger number of cores and the use of accelerators (based on gaming graphic cards, for example). This transition in computer power represents both an anticipated increase in hardware complexity and heterogeneity, and an increase in the volume of communication between cores that will hamper algorithms used on UK's current supercomputers. Many, if not all, of our software packages will require major changes before the hardware architectures can be fully exploited. The investigators of this project are internationally leading experts in developing (enabling new science) and optimising (making simulations more efficient) state-of-the-art particle-based software for running simulations on supercomputers, based here and abroad. Software that we have developed is used both in academia and in industry. In our project we will develop solutions and implement these in our software and, importantly, train Research Software Engineers to become internationally leading in the art of exploiting exascale supercomputers for scientific research.
 
Description SWIFT GPU acceleration: Fine-grained Task-based parallelism based codes such as SWIFT are difficult to efficiently port to GPUs whilst achieving excellent speedups. However, we propose and validate methodologies which make this possible whilst achieving better than expected speedups provided the data required for the computations is in a suitable form. Roughly 60% of project objectives met (guessing here not sure) due to only being on the project for 60% of the time due to a late project start? Follow on projects can be taken forward by us via Excalibur 2.0? GPU eCSE software development call?
Parallel to that, we have written a completely new SWIFT version. The new version allows scientists to model the particle lifecycle in a Python top-level language. The actual task-based/MPI realisation then is automatically generated. The version can dump highly vectorised code fully parallelised through OpenMP, TBB or C++ tasking. We plan to integrate this with existing SWIFT kernels and their parallelisation/GPUisation in the future.

A new parallel data distribution has been implemented in the CASTEP materials modelling software, and demonstrated efficient parallel scaling to over 4 times the previous number of processes on the UK's ARCHER2 HPC facility. The CASTEP GPU port has also been extended and optimised, with a public "beta release" in August 2023.

A GPU port of the CASINO Quantum Monte Carlo materials modelling program has been developed.

Complex workflows involving periodic QM/MM modelling via ChemShell have been extended to target CASTEP as well as CP2K, via the new CASTEP API.
Exploitation Route All software developments are aimed at helping the particle driven simulation research community run their software on an exa-scale supercomputer that is expected to be available in the UK in the near future. Any success here will also help with scaling performance (efficiency) on larger peta-scale supercomputers. Experience gained by the Research Software Engineers on this project (note that training for them is provided here) will prove useful to future projects.
Sectors Aerospace

Defence and Marine

Agriculture

Food and Drink

Chemicals

Digital/Communication/Information Technologies (including Software)

Education

Electronics

Energy

Environment

Healthcare

Manufacturing

including Industrial Biotechology

Pharmaceuticals and Medical Biotechnology

Transport

 
Description The presentations and papers have been (trying) to achieve the following: a) To bring to wider international attention the ExCALIBUR programme and specifically the activities within the "Particles-At-eXascale for High-Performance Computing (PAX-HPC)" project. For example, the PAX-HPC team organised the programme-wide ExCALIBUR break-out session at Computing Insights UK 2023, a stall in the conference exhibition and a rolling presentation to all delegates. b) To focus on the challenges and progress on exploiting the GPU acceleration in the task-based parallelism of the massively parallel Smoothed Particle Hydrodynamics (SPH) WIth Fine interdependent Tasking (SWIFT) code. c) Demonstrating the integration of materials modelling packages via well defined APIs to enable complex workflows. d) Hero type calculations, i.e. simulations that require the use of massive numbers of cores (CPUs), have yet to make an impact as currently is ongoing. e) Couple materials codes to validation, verification and uncertainty quantification software supporting the exploitation of massive numbers of CPUs has yet to make an impact as currently is ongoing. f) Ensure that key UK materials modelling software works efficiently on GPUs. GPUs are a core component of all the new exascale HPC facilities. Early benchmarks with the CASTEP materials modelling software show a reduction in cost of 32% and over 75% reduction in electrical energy used when using GPUs, compared to only using CPUs.
First Year Of Impact 2022
Sector Aerospace, Defence and Marine,Chemicals,Electronics,Energy,Environment,Healthcare,Pharmaceuticals and Medical Biotechnology,Transport
Impact Types Economic

 
Title CASTEP 23 
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 23 extended 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 2022 
Impact CASTEP is used by around 1000 companies and research groups around the world. The key papers describing CASTEP are cited over 1100/year and CASTEP is cited in support of over 250 patents. CASTEP is available under a free-of-charge source-code licence to academia worldwide, and marketed commercially worldwide by Dassault Systemes. 
URL http://www.castep.org
 
Title CASTEP 24 
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 24 included a new parallel data distribution, which significantly enhanced parallel scaling. 
Type Of Technology Software 
Year Produced 2023 
Impact CASTEP is used by around 1000 companies and research groups around the world. The key papers describing CASTEP are cited over 1100/year and CASTEP is cited in support of over 250 patents. CASTEP is available under a free-of-charge source-code licence to academia worldwide, and marketed commercially worldwide by Dassault Systemes. 
URL http://www.castep.org
 
Title Py-ChemShell 2023 release (v23.0) 
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 2023 
Open Source License? Yes  
Impact The 2023 release of Py-ChemShell contained a number of major new features developed through and in support of the BBSRC "BEORHN" grant, EPSRC "UEMBioMat" and "FEHybCat" grants, InnovateUK "QuPharma" grant, ExCALIBUR "PAX-HPC" and CoSeC support for the Materials Chemistry Consortium. These include improved handling of biomolecular forcefields for QM/MM, of general interest for enzyme modelling, a generic n-layer subtractive embedding scheme, an interface to the basis set exchange, and new interfaces to CASTEP (for periodic QM/MM), TURBOMOLE and PySCF. 
URL https://www.chemshell.org
 
Description ARCHER2 Celebration of Science 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Event: Celebration of Science that is generating from access to ARCHER2 supercomputing resources, when experts representing different research communities across the remit of EPSRC and NERC gave presentations. I presented highlights of the work generated by UK's Materials Chemistry HEC Consortium, and was one of the panel experts in the discussion session about UK's readiness for Exascale HPC, including our software, training provided, and RSE careers.
Year(s) Of Engagement Activity 2024
URL https://www.archer2.ac.uk/community/events/celebration-of-science-2024/
 
Description CIUK23 
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 Organised a breakout session at Computing Insights UK (CIUK) conference for all the projects under the ExCALIBUR exascale-readiness programme, to promoted knowledge exchange between the projects and the wider computational community.

Organised a stall in the CIUK conference exhibition centre, including a rolling presentation of videos for computer simulations, flyers for each project, banners, project posters and an artistic centrepiece to draw visitors in and promote engagement.

Delivered a talk for the PAX-HPC ExCALIBUR project.
Year(s) Of Engagement Activity 2023
URL https://www.scd.stfc.ac.uk/Pages/CIUK2023.aspx
 
Description CoSeC Conference 2023 
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 Explore CoSeC, the communities it supports, the people who, together comprise 'CoSeC' and the wide range of technical, computational expertise and support they provide
Year(s) Of Engagement Activity 2023
URL https://www.scd.stfc.ac.uk/Pages/CoSeC-Conference-2023.aspx
 
Description Computing Insight UK 2022 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Computing Insight UK 2022 took place at Manchester Central Convention Complex on Thursday 1 and Friday 2 December.

The theme for the conference this year was "Sustainable HPC" with sub-themes including "Sustainable Computer and Data Centres", "Sustainability and Systems Administration", "Software Engineering to Improve Code Performance" and "Industry Perspective on Sustainability".

CIUK 2022 included an exhibition of the latest hardware and software releases plus a full, two day programme of presentations and a series of parallel breakout sessions. There was a poster competition plus the third instalment of the CIUK Student Cluster Challenge. We also presented our annual Jacky Pallas Memorial Award.

PAX represented by Scott Woodley, Karen Stoneham, Thomas Keal, Alin Marin Elena, Phil Hasnip and Benedict Rogers. The latter two gave a combined talk on PAX-HPC - Modelling particles at exascale: from atoms to galaxies.
Year(s) Of Engagement Activity 2022
URL https://www.scd.stfc.ac.uk/Pages/CIUK2022.aspx
 
Description DiRAC AMD GPU Hackathon 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Co-led a team at the DiRAC-organised AMD GPU hackathon, focused on porting the CASTEP materials modelling software to AMD GPUs.
Year(s) Of Engagement Activity 2024
URL https://dirac.ac.uk/training_events/amd-pre-hackathon-training-getting-ready-for-mi300/
 
Description Dirac Workshop 
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 Participation in a workshop aimed at defining the shape and nature of the UK's future Digital Research Infrastructure, funded as part of DiRAC's ongoing Federation Project.
Year(s) Of Engagement Activity 2023
 
Description Electronic Structure Software Development: Advancing the Modular Paradigm 
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 Shared computational libraries that provide key functionality are now firmly established parts of the electronic structure software ecosystem (examples [1-8] include libxc, ELPA, Wannier90, spglib, the ELSI infrastructure with several solvers, NTPoly, DFTB+, which can be used as a library, other libraries found in the CECAM Electronic Structure Library, and many others). As electronic structure methods and codes diversify and mature, the development of libraries strengthens collaborations and avoids reimplementing (sometimes reinventing) the same methods in the context of a different, monolithic code. Over the years, a modular paradigm has emerged in which central pieces can be shared and reused between different projects.

Many efforts carried out so far have focused on making this paradigm successful and sustainable, by building robust software components with stable interfaces, offering the best possible performance on a broad range of hardware architectures, and sharing development practices between developers with sometimes very different backgrounds. Among the most important ongoing challenges are (1) training and educating new developers to take advantage of existing developments where that is appropriate and (2) continuously evolving library software to be useful, current, and usable by end users in often complex environments like HPC systems.

The scientific reach of electronic structure theory continues to expand rapidly, including by generalisation of high-throughput calculations, creation of complex workflows, and rapid growth of data-driven methods and machine learning. All these developments now attract participants beyond academia. On the computational side, the involvement of industrial partners - e.g. NVidia, Intel, NEC, AMD - is growing steadily, bringing feedback and insights from engineers. Globally, several key collaborative efforts develop shared software, including the MaX and NOMAD Centers of Excellence (CoE), the UK ExCALIBUR exascale project (https://excalibur.ac.uk/), the Swiss THEOS and MARVEL projects, the U.S. based Molecular Sciences Software Institute, DoE's Exascale initiative, or DoE funded centers such as MiCCOM (http://miccom-center.org/). Connections with other communities, like quantum chemistry, are getting stronger because of shared needs, as illustrated by the TREX CoE (https://trex-coe.eu/). The Swiss Scientific Computing Center (CSCS), the U.K.'s Daresbury Laboratory, and many other individual institutions likewise act as lighthouses for shared developments within the broad electronic structure software ecosystem.

The CECAM Electronic Structure Library (ESL) initiative (https://esl.cecam.org) is a key venue that connects developers from electronic structure codes across the community (contributors represent, e.g., Siesta, BigDFT, DFTB+, Quantum Espresso, Octopus, FHI-aims, and several others). It provides a space for coordination between developers, new library developments and enhancements of existing libraries, as well as interaction with the broader ecosystem of library developments for electronic structure theory. Especially through its workshops, the ESL also acts as a venue that brings together developers across the many broader centers and collaborative efforts (see above) providing a common ground to exchange information and coordinate developments.
Year(s) Of Engagement Activity 2024
URL https://www.cecam.org/workshop-details/electronic-structure-software-development-advancing-the-modul...
 
Description Invited Semi-Plenary Presentation at PARTICLES 2023 Conference, VIII International Conference on Particle-Based Methods, Milan, Italy, 9-11 October 2023. Presentation title "Preparing Particle Methods for the ExaScale Computing Revolution" 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact This invited semi-plenary presentation titled "Preparing Particle Methods for the ExaScale Computing Revolution" by Prof. Benedict D. Rogers, was given at a session of the international PARTICLES 2023 Conference, VIII International Conference on Particle-Based Methods, Milan, Italy, 9-11 October 2023 to approximately 200 of the world's leading practitioners and researchers in exascale computing and particle methods specialists. The presentation covered the EPSRC-funded ExCALIBUR programme, the "Particles-At-eXascale for High-Performance Computing (PAX-HPC)" project and the "Integrated Simulation at the Exascale: coupling, synthesis and performance" project. This brought to wider international attention the ExCALIBUR programme. This led to many interesting discussions and help inform a manuscript in preparation.
Year(s) Of Engagement Activity 2023
URL https://particles2023.cimne.com/
 
Description Invited seminar at Durham University, 26th April 2023 "Massive parallelisation of incompressible flows using smoothed particle hydrodynamics (SPH)" 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Professional Practitioners
Results and Impact Rogers, B.D., "Massive parallelisation of incompressible flows using smoothed particle hydrodynamics (SPH)", Invited Seminar, Durham University, 26th April 2023.
Year(s) Of Engagement Activity 2023
 
Description Invited seminar at Università di Parma, Italy, 9th February, 2023 "Particles at eXaScale: HPC Challenges & Coupling" by Rogers, B.D. and Fourtakas, G. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact This invited seminar at Università di Parma, Italy, 9th February, 2023 "Particles at eXaScale: HPC Challenges & Coupling" was delivered by Prof. Benedict D. Rogers and Dr Georgios Fourtakas. The aim of this seminar was twofold: (i) to bring to wider international attention to the EPSRC-funded ExCALIBUR programme, specifically the "Particles-At-eXascale for High-Performance Computing (PAX-HPC)" project and the "Integrated Simulation at the Exascale: coupling, synthesis and performance" project, (ii) engage with one of the world's leading Smoothed Particle Hydrodynamics (SPH) research groups headed by Prof. Renato Vacondio. The presentation sparked many questions about the use of such large exascale machines for simulation and the challenges involved. For example, many members of the audience were not aware of exascale computing.
Year(s) Of Engagement Activity 2023
 
Description Invited talk "PAX-HPC - Modelling particles at Exascale: from atoms to galaxies" at Computing Insight UK (CIUK) 2022 conference, Manchester, 1st December 2022. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact This invited presentation titled "PAX-HPC - Modelling particles at Exascale: from atoms to galaxies" by Prof. Benedict D. Rogers and Dr Phil Hasnip, was given at a special session of theComputing Insight UK (CIUK) 2022 conference, Manchester, 1st December 2022.to approximately 300+ of the UK's leading practitioners and researchers in massively parallel and exascale computing. The presentation covered the EPSRC-funded ExCALIBUR programme, and specifically the "Particles-At-eXascale for High-Performance Computing (PAX-HPC)" project. This brought to wider national attention the aims, challenges and ongoing work of the PAX-HPC programme. This sets the scene for the forthcoming work in PAX-HPC to be reported at future conferences, publications and code releases.
Year(s) Of Engagement Activity 2022
URL https://www.scd.stfc.ac.uk/Pages/CIUK2022.aspx
 
Description Invited talk "Particles at Exascale: HPC Challenges" at Engineering the Future Conference, Manchester, 29th March 2023 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Professional Practitioners
Results and Impact This invited talk "Particles at Exascale: HPC Challenges" by authors "Rogers, B.D., Fourtakas, G., Nasar, A., Kay, S." delivered by Prof. Benedict D. Rogers at the "Engineering the Future Conference, Manchester", 29th March 2023 was intended to promote the EPSRC-funded ExCALIBUR projects "Particles-At-eXascale for High-Performance Computing (PAX-HPC)" and the "Integrated Simulation at the Exascale: coupling, synthesis and performance". Discussions focused on use of massively parallel machines and how large a simulation needs to be.
Year(s) Of Engagement Activity 2023
URL https://www.se.manchester.ac.uk/engineering-the-future/
 
Description Invited talk at Dirac Day 2022 "Porting SWIFT to GPU", by Dr A.M.A. Nasar at University College London, London, UK. December, 2022. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact This invited talk at University College London, London, UK. December, 2022 titled "Porting SWIFT to GPU" by authors "Nasar A., Fourtakas G., Rogers B. D. , Schaller M., Basden A." ws given by Dr A.M.A. Nasar. This reported the first results of introducing GPU acceleration to the Smoothed Particle Hydrodynamics WIth Fine Interdependent Tasking (SWIFT) code, a massively parallel SPH code.
Year(s) Of Engagement Activity 2022
 
Description Invited talk at SWIFTCon 2022 "Preparing SWIFT for Heterogeneous Exascale Computing" by Dr A.M.A. Nasar, University of Leiden, The Netherlands, November 2022. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact SWIFTCon 2022, (Invited talk) "Preparing SWIFT for Heterogeneous Exascale Computing", A M A Nasar, G Fourtakas, B D Rogers, M Schaller, A Basden, The University of Leiden, Leiden, The Netherlands, November 2022. Invited talk presenting the EPSRC-funded ExCALIBUR "Particles-At-eXascale for High-Performance Computing (PAX-HPC)" project and specifically the initial work using GPU parallelism to enhance the performance of task-based parallelism.
Year(s) Of Engagement Activity 2022
 
Description Onetep Master class 2023 
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 ONETEP is a leading linear-scaling DFT code for parallel computers for performing calculations with thousands of atoms with large basis set (plane waves) accuracy. Amongst its capabilities are total energies, geometry relaxations, molecular dynamics, excited states, solvent and electrolyte models and constant voltage simulations, metallic systems, band structure unfolding, a range of xc functionals including hybrid and non-local functionals, simulation cell relaxation, open, periodic and mixed boundary conditions etc. The applications of the code include battery materials and degradation processes, protein-ligand binding for drug design, 2D material heterostructures for low power electronics, supported nanoparticle catalysts for fuel cells, etc. More information about its capabilities and examples of applications can be found at https://onetep.org/

The ONETEP Developers Group are organising a 3-day Masterclass 22-24 August 2023 at STFC Harwell. The aim of the Masterclass is to train participants to apply the code on their own specific problems of interest. For this reason each participant is allocated 1 or 2 tutors who will help them set up and run calculations on their particular systems. Introductory lectures and lectures on some of the functionalities of the code will also be delivered.

ONETEP is free for academics and participants should obtain the code at least one month in advance of attending the Masterclass and have it compiled and tested on the HPC cluster they will use during the workshop - instructions will be provided and if needed further help for this can be provided by the tutors and via the ONETEP mailing list.

To enquire or apply for participation to the Masterclass please fill in this form:

ONETEP Masterclass 2023 - Google Forms

Those who are applying to participate should also provide a short description of the application they want to do with the code so that suitable tutors can be allocated.

Participation in the Masterclass is free and accommodation and meals will be provided. We will also cover economy class travel expenses for UK-based participants.
Year(s) Of Engagement Activity 2023
URL https://onetep.org/news/onetep-masterclass-22-24-august-2023/
 
Description PAX-HPC Workshop, Daresbury Lab, March 2022 
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 Knowledge Exchange event between investigators, funded RSEs, and project partners.
Year(s) Of Engagement Activity 2022
 
Description PAX-HPC Workshop, York, January 2023 
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 Knowledge Exchange event between investigators, funded RSEs, and project partners.
Year(s) Of Engagement Activity 2023
 
Description Presentation at annual ExCALIBUR meeting "SPH for heterogeneous exascale computing" by Dr A.M.A. Nasar, at The Met Office, Exeter, UK, July 2022. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Presentation at the 1st annual ExCALIBUR meeting at The Met Office, Exeter, UK, July 2022, titled "SPH for heterogeneous exascale computing" by Dr A.M.A. Nasar. The entire range of ExCALIBUR projects were represented with initial progress being presented on combining GPU acceleration into task-based parallelism.
Year(s) Of Engagement Activity 2022
 
Description Presentation at the "Particles Methods and Applications Conference", Santa Fe, January 2024 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The presentation titled "Towards exascale heterogeneous computational acceleration of the SPH solver SWIFT" by authors ", A.M.A. Nasar, B.D. Rogers, G. Fourtakas, Kay S." was given at a session of th "Particles Methods and Applications Conference" where the progress on developing the smoothed particle hydrodynamics (SPH) to run on exascale machines was presented by Prof. B.D. Rogers to world-leading authorities in the United States to engage an international audience in this UK-based project. This led to interesting discussions regarding the challenges and issues to make optimal use of exascale computers including task-based parallelism and graphics processing units (GPUs).
https://web.cvent.com/event/c40e037b-d205-4cea-bd3d-d1c4532a3186/summary
Year(s) Of Engagement Activity 2024
 
Description Presentation at the Computing Insight UK (CIUK) 2023 conference, Manchester, 7-8th December 2023 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact The presentation titled "PAX: Modelling particles on GPUs" by authors "A.M.A. Nasar, G. Fourtakas, B.D. Rogers, Hasnip, P." was given by "A.M.A. Nasar, and Hasnip, P." at an ExCALIBUR session of the Computing Insight UK (CIUK) 2023 conference where the progress on exploiting the GPU acceleration in the task-based parallelism was presented. This discussions from this help to inform a forthcoming manuscript for review in a peer-reviewed journal. The code itself is developing and will be part of future open-source code releases for SWIFT.
Year(s) Of Engagement Activity 2023
URL https://www.scd.stfc.ac.uk/Pages/CIUK2023.aspx
 
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 SPF ExCALIBUR workshop, 11-12 July 2022 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact This event was the first programme-wide workshop and provided an ideal opportunity for all the programme partners to share scientific progress, strengthen interdisciplinary working and cultivate networks. The event was open to ExCALIBUR projects and partners but presentations and recordings will remain on the public website for all interested parties to view in their own time. The PI (Scott Woodley) and KE Lead (Phil Hasnip) for the PAX-HPC presented an overview of this project.
The principal aims of the workshop were:
a) To provide the opportunity for partners across the programme to showcase progress to date and aims for the future years;
b) To facilitate integration across the programme by providing programme partners the time for networking and scientific exchange;
c) To have a good diversity of representation at the workshop to enable networking between partners at all stages of their careers;
d) To identify future opportunities for collaboration.
Year(s) Of Engagement Activity 2022
URL https://excalibur.ac.uk/events/spf-workshop/
 
Description Scientific Applications of Quantum Computing: Materials, Chemistry and Biology 
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 This meeting brings together representatives of the industrial and academic communities active in the world of quantum computing and computational scientists in materials science and related areas of physics, chemistry, engineering and life science to discuss new opportunities and explore what quantum computing can offer us now and in the near future.
Year(s) Of Engagement Activity 2023
 
Description Seminar by PI to the Department of Chemistry, University of Bath 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Professional Practitioners
Results and Impact Departmental seminar with the aim to generate new collaboration and to advertise the work of the WASP@N, SAINT, MMM DDWG and PAX-HPC projects as well as to encourage applications to join the MCC (largest EPSRC funded HEC that shares best HPC practise and distributes national HPC resources).
Year(s) Of Engagement Activity 2023
 
Description Talk at CIUK 2022 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Ben Rogers (University of Manchester) and Phil Hasnip (University of York) gave the talk PAX-HPC - Modelling particles at exascale: from atoms to galaxies
Year(s) Of Engagement Activity 2022
URL https://www.scd.stfc.ac.uk/SiteAssets/Pages/CIUK-2022-PROGRAMME/CIUK2022_Programme.pdf
 
Description Tom Keal UCL Inaugural Lecture 2023 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Tom Keal gave his inaugural professorial lecture "Scaling up computational chemistry: from small molecules to complex systems
" at UCL Department of Chemistry on 27 April 2023. The event was arranged as a workshop by the Thomas Young Centre with additional speakers Michael Buehl (St Andrews), Kakali Sen (STFC), Xingfan Zhang (UCL) and Keith Butler (QMUL). The inaugural lecture covered a range of topics including the redevelopment of ChemShell and recent work from the EPSRC "UEMBioMat" and "FEHybCat" grants, BBSRC "ENCATS" and "BEORHN" grants, and CoSeC support.
Year(s) Of Engagement Activity 2023
URL https://thomasyoungcentre.org/event/tyc-inaugural-lecture-thomas-keal/
 
Description Women in High Performance Computing (WHPC) Breakfast meeting at CIUK 
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 Heather Kelly and Karen Stoneham attended the WHPC (Women in High Performance Computing) Breakfast, which welcomed a substantial, fully engaged and encouragingly gender-balanced audience. Distinguished Speaker Christin Merritt from Alces Flight opened with a thought provoking talk entitled 'Defining Sustainability'. The concluding panel session, at which Karen had been invited to represent PAX, the TYC and the MMM Hub, turned into a large group discussion, which went on for more than 2 hours.
Year(s) Of Engagement Activity 2022
URL https://womeninhpc.org/diversity-and-inclusion/ciuks-first-women-in-hpc-breakfast-starts-with-heart