Developing DL_POLY Molecular Dynamics Simulation code to tackle challenging problems in science and technology
Lead Research Organisation:
Science and Technology Facilities Council
Department Name: Computational Science & Engineering
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.
People |
ORCID iD |
| Ilian Todorov (Principal Investigator) |
Publications
Archer A
(2014)
Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization.
in Journal of physics. Condensed matter : an Institute of Physics journal
Archer A
(2020)
Multiple cascade radiation damage simulations of pyrochlore
in Molecular Simulation
Diver A
(2021)
Radiation damage effects in amorphous zirconolite
in Journal of Nuclear Materials
Gao M
(2017)
Molecular dynamics study of CO 2 absorption and desorption in zinc imidazolate frameworks
in Molecular Systems Design & Engineering
Katz Daniel S.
(2019)
Software Citation Implementation Challenges
in arXiv e-prints
Rob Baxter
(2012)
The Research Software Engineer
Scivetti I
(2020)
Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble.
in The journal of physical chemistry. A
Seaton M
(2013)
Parallel Computing Technologies
Seaton M
(2018)
Domain decomposition of the two-temperature model in DL_POLY_4
in Molecular Simulation
| Description | On the scientific, methodological and technological side the project was an absolute success. Leading to many thechnical records, material findings and published papers. However, the second stage of the project was not granted funding leading to loss and out-dating of cutting egde technological developments and ultimately to not having a release. |
| Exploitation Route | Further funding will facilitate a releasable solution (update, integration, documentation, testing and verification before a final product can be ready for release. |
| Sectors | Digital/Communication/Information Technologies (including Software),Education,Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| Description | EMMC "Translation Workshop", Covent Garden building, Brussels, 21 September 2017 |
| Geographic Reach | Europe |
| Policy Influence Type | Participation in a guidance/advisory committee |
| Description | First RSE Conference - 15-16 September 2016 @ Manchester |
| Geographic Reach | Multiple continents/international |
| Policy Influence Type | Membership of a guideline committee |
| Impact | I was elected at the first voted for UK RSE Executive Committee to advise on its own future and work towards the recognition and professionalisation of software development work within research environments; as UK and USA academia and other research institutions, as well as advise and influence EPSRC and NSFon these needs, the path to and implications when addressing them. |
| URL | https://ukrse.github.io/conf2016 |
| Description | HECToR User Group service closure meeting (Invited Speaker) - 19 March 2014 @ NAG Ltd., Manchester, UK. |
| Geographic Reach | National |
| Policy Influence Type | Influenced training of practitioners or researchers |
| Description | Merging TTM prototyping work with the assistance of Galvin Khiara at UCL |
| Organisation | University College London |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Merging TTM prototyping work with the assistance of Galvin Khiara at UCL |
| Collaborator Contribution | The fist EPSRC Software for the Future funding only brought up prototyping of the Two Temperature Model in DL_POLY. This collaboration tried to bring up to date that work and prepare it for merging so that it can be made official. |
| Impact | Updating and making the Two Temperature Model fit for purpose. Multidisciplinary: Physics, Chemistry, Materisal, Engineering. |
| Start Year | 2016 |
| Description | Multipolar Electrostatics - Henry Boateng at Bates College |
| Organisation | Bates College |
| Country | United States |
| Sector | Academic/University |
| PI Contribution | The principal author of the general (Cartesian) multipolar electrostatics methodology is a visiting scientist at STFC. He has visited twice since the grant ended and has worked on improving the software implementation and solving numerical challenges (singularities) with respect to bridging the multipolar and Druder polarisation technologies. |
| Collaborator Contribution | He has visited twice since the grant ended and has worked on improving the software implementation and solving numerical challenges (singularities) with respect to bridging the multipolar and Druder polarisation technologies. |
| Impact | The outcome is software functionality, capability and quality. Multidisciplinary: Physics, Chemistry, Mathematics, Materials, Software. |
| Start Year | 2015 |
| Description | QUB partner - Jorge Kohanoff, Gareth Tribello, Carles Triguero |
| Organisation | Queen's University Belfast |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | We are working on the same EPSRC grant to investigate nanobubbles phenomena. |
| Collaborator Contribution | They have been testing and employing our developments in their modelling of nanobubbles phenomena. |
| Impact | PLUMED integrability in DL_POLY_4. |
| Start Year | 2015 |
| Description | SPME Electrostatics modernisation |
| Organisation | University of Oxford |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | This is part of the DL_POLY modernisation exercise and involves Ian Bush as the materials science EPSRC software fellow at Oxford University |
| Collaborator Contribution | SPME Electrostatics verification, modularisation and general modernisation. |
| Impact | SPME Electrostatics verification, modularisation and general modernisation. |
| Start Year | 2018 |
| Description | "CCP5 Molecular Simulation Tools" (Invited Speaker), 25 April 2016, Faculty of Chemistry, University of Sofia, Bulgaria. |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Postgraduate students |
| Results and Impact | "CCP5 Molecular Simulation Tools" (Invited Speaker),), 25 April 2016, Faculty of Chemistry, University of Sofia, Bulgaria. |
| Year(s) Of Engagement Activity | 2016 |
| Description | "DL_POLY multipolar electrostatics methodology and results" (Invited Speaker), Beyond point charges: novel electrostatic developments in force fields, CECAM-HQ-EPFL, Lausanne, Switzerland, 4-7 April, 2016 |
| 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 | 92. "DL_POLY multipolar electrostatics methodology and results" (Invited Speaker), Beyond point charges: novel electrostatic developments in force fields, CECAM-HQ-EPFL, Lausanne, Switzerland, 4-7 April, 2016 |
| Year(s) Of Engagement Activity | 2016 |
| Description | "DL_POLY multipolar electrostatics" (Invited Speaker), Advanced Potential Energy Surfaces, Division of Physical Chemistry, 252 National ACS Meeting, Philadelphia, PA, 21-25 August 2016. |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | 95. "DL_POLY multipolar electrostatics" (Invited Speaker), Advanced Potential Energy Surfaces, Division of Physical Chemistry, 252 National ACS Meeting, Philadelphia, PA, 21-25 August 2016. |
| Year(s) Of Engagement Activity | 2016 |
| Description | "Three Day DL_SOFTWARE Workshop", 5-7 October 2015, University of Bristol, UK |
| 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 | DL-Software initiative - CCP5/MCC |
| Year(s) Of Engagement Activity | 2015 |
| URL | http://www.ccp5.ac.uk/events/ |
| Description | "Two Day DL_SOFTWARE Workshop", 1-2 April 2014, NSCCS, Imperial College, UK |
| 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 | This was CCP5/MCC/NSCCS sponsored event to present my software initiative and train participants. |
| Year(s) Of Engagement Activity | 2014 |
| URL | http://www.nsccs.ac.uk/DL2014.php |
| Description | "Two Day DL_SOFTWARE Workshop", 21-23 October 2014, TNI, Cork, Ireland |
| 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 | DL_Software activity |
| Year(s) Of Engagement Activity | 2014 |
| URL | http://www.ccp5.ac.uk/ |
| Description | CCP5 MINI-WORKSHOP: TWO-TEMPERATURE MOLECULAR DYNAMICS, 9 MARCH 2020, STFC DL |
| 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 one-day mini-workshop aims to bring together researchers working on two-temperature molecular dynamics (2T-MD), an atomistic modelling technique that incorporates electronic energy effects, to discuss developments in its theory, algorithms and applications. These may include - but are not limited to - implementation of 2T-MD in molecular dynamics (MD) codes, parameterisation of electronic properties, development of appropriate atomic force fields (including dependence on electronic temperature), and its scope in modelling materials subjected to radiation events. 2T-MD augments atomistic MD simulations by coupling them to the two-temperature model (TTM), which represents diffusion of electronic energy and energy transfers between electrons and atoms. This coupling enables MD to more accurately model energetic radiation events - e.g. particle collision cascades, laser beam irradiation - by taking account of both elastic ionic collisions and inelastic electron scattering. The available time and length scales make 2T-MD an attractive modelling method to look at both the immediate and long-term effects of radiation events on large-scale atomic structures. The mini-workshop is aimed at any researcher who currently uses 2T-MD or would be interested in using 2T-MD for their research. Talks on any aspect of 2T-MD are welcome - titles and abstracts can be supplied in the mini-workshop registration form at https://www.ccp5.ac.uk/node/351 Registration deadline: Monday 2nd March 2020 Registration fee: No cost (tea/coffee and lunch supplied), but participants must cover their own travel costs We would like to thank CCP5 for sponsoring this workshop and look forward to seeing you in Daresbury. Michael Seaton, UKRI STFC Daresbury Laboratory Samuel Murphy, Lancaster University Date: Monday, March 9, 2020 - 09:00 to 17:00 |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.ccp5.ac.uk/node/360 |
| Description | Code Modernisation for INTEL Multi Core and Xeon Phi Architectures - 25-28 April 2016 @ IICT, BAS, Sofia, Bulgaria |
| 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 | Code Modernisation for INTEL Multi Core and Xeon Phi Architectures - 25-28 April 2016 Event: This technical training school was organised by National Center for Supercomputing Applications (NCSA) in assistance with INTEL (UK) and Science and Technologies Facilities Council (STFC, UK). It was held at the Institute of Information and Communication Technologies, Bulgarian Academy of Sciences (Sofia). Target: The school was aimed at final year master students, PhD students, and young researchers in computational sciences and engineering, interested in applying the emerging technologies on high performance computing to their research. Contents: The school focused on software modernisation techniques needed for the next generation of supercomputers with highly dense parallel architectures, both homogeneous (INTEL Xeon) and hybrid with acceleration co-processor (INTEL Xeon Phi). The school program comprised of lectures and training exercises (labs) to address the crucial aspects of both the implementation of new HPC applications as well as the re-factoring of existing ones. INTEL committed two trainers and arranged for training laptops with a dedicated network switch and two INTEL XeonPhi servers. Pre-requisites: Knowledge of parallel computer architectures, parallel programming with MPI and/or OpenMP with Fortran and/or C programing languages within a linux shell environment. Lecturers: The lecturers included both INTEL professionals as well as experienced research software engineers (RSEs) from the UK and Bulgaria. • Stephen Blair-Chappell (INTEL, UK) • Victor Gamayonov (INTEL, UK) • Dr. Alin-Marin Elena (STFC Daresbury Laboratory, UK) • Dr. Michael Seaton (STFC Daresbury Laboratory, UK) • Dr. Ilian Todorov (STFC Daresbury Laboratory, UK) • Dr. Peicho Petkov (NCSA, Bulgaria) Outcome: The presented software engineering techniques for high productivity languages complemented the more traditional lectures on parallel programming, to allow for the implementation and continual modernisation of applications that needed to be maintained across complex and fast evolving HPC architectures. The school was attended by over 30 participants, half of which seasoned researchers and academics from BAS, the University of Technology (Sofia) and the Faculty of Physics at the University of Sofia, and half students from the aforementioned Universities . The school was also transmitted to 25 students at the University of Technology in Plovdiv. There were commercial software companies attendees from (Rila Solutions, Bulgaria). The school was very popular and received very well which necessitated the organisation of a second school to affirm the newly trained skills, expand them and train further skills by targeting better the attendees' demand. |
| Year(s) Of Engagement Activity | 2016 |
| URL | https://events.prace-ri.eu/event/571/?filterActive=1&showDate=26-April-2016&showSession=25 |
| Description | DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems, 6-7 Sep 2018 |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems. |
| Year(s) Of Engagement Activity | 2018 |
| Description | DL_POLY'S 25TH ANNIVERSARY SPECIAL MEETING- 3rd November 2017 @ Chicheley Hall |
| 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 | The event was organised to celebrate the DL_POLY project anniversary and its successes with former and current project contributors and stakeholders. Molecular Simulation Special Issue To celebrate the project anniversary we have organised a Molecular Simulation special issue "DL_POLY: Twenty five years of molecular dynamics evolution". The papers will be refereed and will focus on modelling, methodology or numerical/algorithm/software developments related to or carried out with the help of DL_POLY (or its spinoffs DL_MULTI, DL_MESO_DPD). We are looking for high standard unpublished research as well as new angle reflections and summaries of recently published research (with appropriate citations and acknowledgements to originally published work) Submission Site Information for authors The submission deadline is at the end of January 2018. PROGRAMME 3 November 2017 08.30-09.00 Registration with Tea/Coffee 09.00-09.05 Official opening (Ilian Todorov) Chair: Ilian Todorov 09.05-09.35 Prof. Martin Dove (QMUL) - Molecular dynamics simulations of carbon capture by porous hybrid materials 09.40-10.10 Dr. Patrice Bordat (University of Pau) - Solvation and free energy module implemented in DL_POLY: Study for a preferential CO2/CH4 adsorption in silica monoliths 10.15-10.35 Tea/Coffee Break Chair: Tim Forester 10.40-11.10 Prof. John Harding (University of Sheffield) - Understanding biomineralisation: what has DL_POLY ever done for us? 11.15-11.45 Dr. Simone Melchionna (ISC-CNR) - Proteins and multiscale biology: the long time legacy of DL_POLY 11.50-12.20 Prof. Richard Catlow (UCL/University of Cardiff) - Molecular dynamics in Catalytic systems 12.25-13.25 Lunch Chair: Maurice Leslie 13.30-14.00 Dr. Kostya Trachenko (QMUL) - Using DL_POLY to understand radiation damage effects and soft matter (glasses, liquids, supercritical fluids) 14.05-14.35 Dr. P.-L. Chau (Institut Pasteur) - General Anaestheics and Membrane Interactions 14.40-15.10 Dr. David Quigley (University of Warwick) - The Hackademic Approach to Simulations with DL_POLY 15.10-15.30 Tea/Coffee Break Chair: Neil Allan 15.35-16.05 Prof. Steve Parker (University of Bath) - Atomistic Simulations of Oxide and Mineral Interfaces 16.10-16.40 Prof. Martyn Guest (University of Cardiff) - DL_POLY - A Performance Overview; Analysing, Understanding and Exploiting available HPC Technology 16.45-17.25 Closing Remarks by Prof. William Smith - A Short History of DL_POLY |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://www.ccp5.ac.uk/events/dl_poly_25 |
| Description | DL_Software Lecture @ CCP5/CCP_BIOSIM MOLECULAR SIMULATION AND SOFTWARE TRAINING SCHOOL - MATERIALS AND BIOMOLECULES (UNIVERSIDAD DEL NORTE, BARRANQUILLA, COLOMBIA DATE: 25 - 29 JUNE 2018) |
| 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 | Computational methods are a powerful tool that can be used to tackle problems inherent to research in all areas of natural sciences and engineering. They can be applied in fields such as material discovery, chemistry of reactions, biological processes and drug design among others. The versatility and wide range of applications of molecular simulations has led to these techniques being considered as the third methodology together with experiments and theoretical work to study processes in many areas of the physical sciences. The CCP5/CCP_BioSim Molecular Simulation and Software Training School - Materials and Biomolecules, has as a main goal to provide researchers, PhD and Master students with training on the use of computational techniques used to simulate molecular systems. This school is intended mainly for newcomers to the science of molecular simulations and will provide a comprehensive introduction to the methodology, practical sessions and examples oriented to show the versatility of these methods. The practical sessions will give the attendees practice in internationally leading simulation codes which are free to use. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.ccp5.ac.uk/ccp5-ccpbiosim-school |
| Description | DL_Software Training Workshop - 9-22 February 2018 @ STFC-DL |
| 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 | The workshop was organised on behalf of CCP5 and included presenters from CCP5 and HEC-MCC funded staff within my group as well as collaborators based at ISIS and University of Bath. The event was well attended, 24 participants, with audience from UK universities as well as students from South Africa, Cameroon, Greece, Spain and Japan. The second day we held a poster evening where 16 participants brought their posters to advertise their academic research. |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://www.ccp5.ac.uk/events/training_workshop_2018_daresbury.shtml |
| Description | DL_Software training @ Strathclyde University - 13-15 September 2017 |
| 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 | A DL_Software and Hack Day event attracted 15 participants. |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://www.ccp5.ac.uk/node/222 |
| Description | DL_Software:: DL_POLY introduction and training - PRACE Winter School 2018 - Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry - Methods and Tools, NCSA, Bulgaria, 26-29 November 2018 (invited speaker) |
| 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 | The School aims to discuss the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. The use of Computational (incl. HPC) methods and tools in the fields of Chemistry, Biochemistry and Materials science, areas in which the academics in Bulgaria have shown visible progress recognized globally will be demonstrated and exposed. The attendants will learn the different techniques and their implementation in various codes, as well as will acquire the results that can be attained on the most recent HPC architectures. A particular focus will be the next technological developments and the possibilities that will be opened to chemists, biochemists and material scientists. Conditions for discussion and interaction with lecturers will be provided. We shall bring the experiences of the UK's Hartree Centre and the STFC Scientific Computing Department to show that knowledge exchange between scientists with different academic experience and between academia and industry is the facilitation process for setting collaborative projects in which academic and industrial interests, experiments, HPC modeling and application development meet to provide drive for one another. A number of examples where the use of HPC modeling has been essential in solving scientific problems at atomic and molecular level will be present. A basic introduction and training in some of the HPC applications developed at Daresbury Laboratory, relevant to collaborative projects of both academic and industrial nature it will also be provided. The program is free of charge (not including travel and accommodation). For the hands-on sessions, participants are expected to bring their own laptops. Applications are open to researchers, academics and industrial researchers residing in PRACE member countries, and European Union Member States and Associated Countries. All lectures and training sessions will be in English. |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018 |
| Description | HECToR User Group service closure meeting (Invited Speaker), 19 March 2014, NAG Ltd., Manchester, UK |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Policymakers/politicians |
| Results and Impact | HECToR User Group service closure meeting (Invited Speaker), 19 March 2014, NAG Ltd., Manchester, UK DL_POLY was awarded 4.75 FTE years of dCSE funding over the lifetime of the UK HPC Sevice |
| Year(s) Of Engagement Activity | 2014 |
| URL | http://www.hector.ac.uk/ |
| Description | HPC and Molecular Modeling and Simulation Outreach - 15 December 2017 @ Sandymoor School |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Schools |
| Results and Impact | STFC and science communities presentation to enthuse local school students to uptake further studies, student placements and have a career in the STEAM area. |
| Year(s) Of Engagement Activity | 2017 |
| Description | International CoSeC Review panel, 16-18 October in London |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Policymakers/politicians |
| Results and Impact | Review the past 11 years of outcomes and contributions to CCP and HEC funding into the work of my institution and in particular within DL_Software. |
| Year(s) Of Engagement Activity | 2018 |
| Description | Invited Talk - Radiation Damage Studies @ CCP5/CCP_BIOSIM MOLECULAR SIMULATION AND SOFTWARE TRAINING SCHOOL - MATERIALS AND BIOMOLECULES (UNIVERSIDAD DEL NORTE, BARRANQUILLA, COLOMBIA DATE: 25 - 29 JUNE 2018) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | The talk was a complementary demonstration of DL_Software capabilities employed in personal research on behaviour of range of solid materials under irradiation. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.ccp5.ac.uk/ccp5-ccpbiosim-school |
| Description | MD lectures at St John's College in Oxford, 4-5 March 2015 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Postgraduate students |
| Results and Impact | 83. Invited MD lectures at St John's College in Oxford, 4-5 March 2015, (as part of the Computational Chemistry DTC between Oxford, Bristol and Southampton). |
| Year(s) Of Engagement Activity | 2015 |
| Description | Molecular Modelling Software @ CCG 26 October 2015, IGC, CAS, Guangzhou, China |
| 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 | Visit to to Institute of Geo-Chemistry at the Chinese Academy of Sciences, Guangzhou, China |
| Year(s) Of Engagement Activity | 2015 |
| Description | Practical Programming Models and Skills on INTEL Xeon Phi for Scientific Research Engineers - 22-24 March 2017 @ IICT, BAS, Sofia, Bulgaria |
| 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 | Practical Programming Models and Skills on INTEL Xeon Phi for Scientific Research Engineers - 22-24 March 2017 Event: This follow-up, technical training event was organised by National Center for Supercomputing Applications (NCSA) in assistance with, Bayncore (UK) and Science and Technologies Facilities Council (STFC, UK). It was held at the Institute of Information and Communication Technologies, Bulgarian Academy of Sciences (Sofia). Target: The event targeted the software engineers from the previous events held at the same place with plans to train the skills already obtained by those via demonstrating of how these are applied in a number of case studies whose various modes' performance were scaled on the NCSA's heterogeneous cluster Avitohol. Contents: The school was designed for research software engineers (RSEs) from industry, institutes and academia. It focused on training practical skills by demonstrations of how to test, analyse and improve performance scaling on INTEL Xeon Phi of a few project codes. These included presentations on OSRay, DL_POLY and LAMMPS as well as a number of simple example codes (analised by INTEL's vTune and modified in real time). Pre-requisites: Knowledge of parallel computer architectures, parallel programming with MPI and/or OpenMP with Fortran and/or C programing languages within a linux shell environment. INTEL tools and libraries. Lecturers: • Dr. Segi-Enric Siso (STFC Daresbury Laboratory, UK) • Dr. Alin-Marin Elena (STFC Daresbury Laboratory, UK) • Dr. Ilian Todorov (STFC Daresbury Laboratory, UK) • Dr. Peicho Petkov (NCSA, Bulgaria) • Dr. Francois Fayard (Baincore UK) Outcome: OSRay, DL_POLY and LAMMPS projects were presented with analyses on various modes' performance and real time scaling and performance exercises on the NCSA's heterogeneous cluster Avitohol. A number of simple example codes were also demonstrated, explained and analised by INTEL's vTune while modified in real time. The workshop was attended by over 25 participants, most of which seasoned researchers and academics from BAS, the University of Technology (Sofia and Plovdiv), a few advanced students and a software engineer delegate from the Romanian Academy of Sciences. There were also 6 secondary school students from an Engineering school in Sofia that also participated. The workshop proved popular again and was received well. |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://events.prace-ri.eu/event/603/ |
| Description | SLA International Review - Technopolis Ltd inteview (25 July 2018), international panel interview (17 October 2018, London) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Policymakers/politicians |
| Results and Impact | The SLA International review accounts for the progress of the CoSeC program complementing CCPs and HECs in the UK acadeima. |
| Year(s) Of Engagement Activity | 2018 |
| Description | UKCOMES International Workshop on Mesoscale Simulation and Modelling @ The Royal Society, London, 5-6 November 2018 (Invited Speaker) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | DL_Software:: Challenges & Advances in Community Supported Materials Modelling Software |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://www.ukcomes.org/news-articles/UKCOMESInternationalWorkshop2018 |
| Description | What matters about matter: Artificial design and virtual experiments - Chemistry@DL Public Engagement - May 2018 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Public/other audiences |
| Results and Impact | Public lecture about the Chemistry aspects of computers, software and research carried out by the Computational Chemistry Group at STFC Daresbury Laboratory. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://stfc.ukri.org/files/daresbury-talking-science-2018-2019/ |