MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM

Lead Research Organisation: University College London
Department Name: Chemistry

Abstract

High End Computing (HEC) offers exciting opportunities in understanding, developing and increasingly predicting the properties of complex materials; and the scope and power of the techniques continues to expand as the capability of the hardware grows. This project will build on the expertise in the UK Materials Chemistry High End Computing Consortium, in order to exploit the world-leading UK HEC facilities in a wide-ranging programme of research in the chemistry and physics of functional materials, i.e. materials that have important properties and applications. The project will have eight main thematic areas. Energy materials are clearly of key importance, and simulations with HEC offer the opportunity of rapid progress both in modelling and predicting the properties of materials used in energy storage devices, including both batteries and fuel cells; and in materials employed in energy generation technologies. In catalytic science, we will develop realistic models of several key catalytic systems including those used in selective oxidation of hydrocarbons. Surfaces and interfaces control many materials properties and processes including crystal growth and dissolution; simulations are now vital in developing detailed and realistic models. Research into environmental materials is developing rapidly, and simulations offer new opportunities to probe problems such as the immobilisation of pollutants by minerals and the encapsulation of radioactive waste. Defect and nano-chemistry have extensive applications in both catalysis and electronics, and large-scale simulations are essential to understand fundamental structural and electronic properties. Biomaterials science has developed into an exciting and challenging field, and simulations will provide insights into the properties of composites and the fundamental processes of biomineralisation. "Soft Matter" poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels of importance in biological systems.
To undertake these difficult and challenging simulations we will need computer code that is optimised for performance on the latest generation of HEC facilities, and the project will play a leading role in the development of code, which can exploit the new facilities.

Planned Impact

The impact of the work of the 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 the 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 and materials and computational science. The consortium will also help to ensure the continuing 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 industries and Consortium members have active collaborations with several UK industries, including Johnson Matthey, GlaxoSmith Kline, and BP. 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 the website 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 to both academic and industrial users, while the expertise of the Consortium in managing HEC resources will be of benefit to new consortia

Publications

10 25 50

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Allen JP (2014) Occupation matrix control of d- and f-electron localisations using DFT + U. in Physical chemistry chemical physics : PCCP

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Alsaiari R (2017) The effect of ring size on the selective carboxylation of cycloalkene oxides in Catalysis Science & Technology

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Aparicio-Anglès X (2017) Modeling of complex interfaces: Gadolinium-doped ceria in contact with yttria-stabilized zirconia in Journal of the American Ceramic Society

 
Description The Materials Chemistry Consortium is a broadly based but coherent grouping comprising 50 academic groups, which exploits High Performance Computing (HPC) 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 development of new themes, which include Biomaterials, Nano and Defect Science, Surfaces and Interfaces, Catalysis, Environment, Soft Matter, Energy Generation and Energy Storage. The funding provides 18% of the National Computer Resources, ARCHER, on which the consortium has over 200 users.

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 funding has, so far, generated over 30 publications in leading scientific journals.
Exploitation Route The work of the 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. The development of impact is further fostered by the strong links between the consortium and industrial groups.
Sectors Chemicals,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Security and Diplomacy

URL http://www.ucl.ac.uk/klmc/mcc
 
Description The project has had major impact on a wide range of academic and industrial groups by both developing software for HPC applications and by its extensive applications programme. The themes within the consortium include several areas of high economic and societal impact including energy materials, catalysis 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 recognised as an effective vehicle for exploiting these resources and has assisted the development of policy for HPC development and applications.
Sector Chemicals,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
Impact Types Societal,Economic,Policy & public services

 
Description "Shaping Europe's Digital Future - HPC for Extreme Scale Scientific and Industrial Applications" , 19th of April, 2018, Sofia (Bulgarian Presidency invite))
Geographic Reach Europe 
Policy Influence Type Influenced training of practitioners or researchers
 
Description CW12 leading to RSE
Geographic Reach Europe 
Policy Influence Type Influenced training of practitioners or researchers
Impact The EPSRC's SSI organises collaborative workshops (CW). In 2012 we published a paper and the an blog that has led to the formation of the UK RSE Association and emergence of RSE groups in the UK and USA, as well as improving an defining best software practices in academia. EPSRC has also acted upon this and announce RSE fellowships.
URL https://www.software.ac.uk/blog/2016-10-06-work-scientific-software-engineers-recognised-academia
 
Description EMMC "Translation Workshop", Covent Garden building, Brussels, 21 September 2017
Geographic Reach Europe 
Policy Influence Type Participation in a 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 HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM
Amount £489,315 (GBP)
Funding ID EP/R029431/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 11/2018 
End 10/2022
 
Description Transition metal controlled nitrogen chemistry in zeolite and protein environments using a unified quantum embedding model
Amount £1,022,120 (GBP)
Funding ID EP/R001847/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 01/2018 
End 04/2021
 
Title Materials modelling Software optimised for HPC platforms 
Description We have optimised a range of extensively used materials modelling codes for use on HPC platforms 
Type Of Material Computer model/algorithm 
Year Produced 2006 
Provided To Others? Yes  
Impact The impact is very wide as it enables many academic and industrial users to optimise their use of HPC platforms 
URL http://www.ucl.ac.uk/klmc/mcc
 
Description DL_Software 
Organisation Science and Technologies Facilities Council (STFC)
Department ISIS Neutron and Muon Source
Country United Kingdom 
Sector Public 
PI Contribution We are contributing expertise and know-how assistance to two research programs of: - dynamics in zeolites at the Catalysis Hub at Harwell Innovation Centre (PhD student) - dynamics of water and water models potential refinement for water in confined space at ISIS (RAL International Fellow)
Collaborator Contribution Based on these two collaborations we have received substantial funding to advance the functionality and versatility of DL_FIELD and DL_ANALYSER
Impact Based on these two collaborations we have received substantial funding to advance the functionality and versatility of DL_FIELD and DL_ANALYSER
Start Year 2018
 
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
 
Title DL_POLY_4 - PLUMED integrability 
Description Integrability with a third party open source library for metadynamics methodology 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact Increased usability and offering to vast range of new methodology developed by other communities. 
URL http://www.ccp5.ac.uk/DL_POLY/
 
Title DL_POLY_4 - Shell (Druder) polarisation handled on multipolar level 
Description General Purpose Molecular Dynamics Program 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact The "Shell (Druder) polarisation handled on multipolar level" provide access to inclusion of more physics by accounting for induced polarisation in various materials models. 
URL http://www.ccp5.ac.uk/DL_POLY/
 
Title Py-ChemShell 
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 2017 
Open Source License? Yes  
Impact An initial alpha release of Py-ChemShell was made in December 2017 and is now being tested in preparation for the first full release. 
URL http://www.chemshell.org
 
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 "CCP5 Molecular Simulation Tools" (Invited Speaker), 7 December 2015, 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),), 7 December 2015, Faculty of Chemistry, University of Sofia, Bulgaria.
Year(s) Of Engagement Activity 2015
 
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 Bilateral International Meeting organised by the Royal Society and the French Academy of Sciences on 20-21 February 2019 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact BIMs are multidisciplinary meetings, designed to bring together outstanding early career scientists and senior scientists in an environment which encourages informal networking and discussion, and to explore opportunities for international and cross-disciplinary collaborations. BIMs are held in the UK and abroad, in partnership with strategically important partners in priority countries.

This meeting will provide established scientists in the fields of a) supercomputing in the physical sciences and, b) biomathematics the opportunity to meet and liaise with their peers. The researchers will work in topic-specific groups to learn about and discuss the latest developments and to promote connections between their institutions and in follow-up work to continue to advance their respective fields. We hope that the meeting will provide a continued venue for UK and French scientists to consider future collaborations whilst learning about the latest work in each other's universities and research institutions. Discussion sessions following each speaker and interdisciplinary breaks and plenary discussions will also examine potential intersections of the work of the participating scientists. In addition to lectures delivered by established scientists, the meeting will give early career scientists the opportunity to attend and present their own research during a poster session following the lectures on the first day of the meeting.

The invited talk will give an overview of the path of scientific software via the formation of computational communities in the UK with a link to supercomputing. It will continue with challenges in hardware advancements and in sustaining software creation in academic and public research organisations. Observations on how the academic eco-system reacts to these will be made. The talk will also present a general view of the software market evolution and the challenge of sustainability within, comparing and contrasting commercial and academic paths. The talk will also include a short review of the software knowhow within the group (Computational Chemistry).
Year(s) Of Engagement Activity 2018
URL https://royalsociety.org/science-events-and-lectures/for-scientists/
 
Description CCP5 Summer School 2017 - 9-18 July 2017 @ University of Lancaster 
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 CCP5 Summer School was organised for the second year at University of Lancaster, in July 2017 for 10 days and was attended by 67 participants, from all over the world. Dr. Alin Elena took over from Dr. John Purton the running and organisational responsibilities for the school. The school involved not only distinguished academic speakers but also trainers and lecturers from other CoSeC consortia such as HEC-MCC, UKCOMES, CPUK and CCP5.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/summer_school_2017
 
Description CCP5 Workshop for Experimentalist and Industrialists @ Diamond 5-7 November, 2018 : DL_Software, DL_POLY & Molecular SImulation talk. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Industry/Business
Results and Impact CCP5 Workshop for Experimentalist and Industrialists @ Diamond 5-7 November, 2018. The purpose of this activity was to introduce researchers, who are not very familiar with the modelling and simulation capabilities and initiatives within CCP5
Year(s) Of Engagement Activity 2018
URL http://ccp5.ac.uk
 
Description ChemShell presentation at MCC conference, Lincoln, September 2018 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Tom Keal gave a presentation on recent ChemShell developments at the Materials Chemistry Consortium conference at the University of Lincoln on 4 September 2018.
Year(s) Of Engagement Activity 2018
 
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 ChemShell training January 2019 
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 and You Lu gave ChemShell training to a group of 6 researchers from UCL
Year(s) Of Engagement Activity 2019
 
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 TRAINING WORKSHOP VENUE: THE UNIVERSITY OF MANCHESTER (RENOLD BUILDING) DATE: 10-12 DECEMBER 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 The aim of this 3-day workshop is to provide training in DL_Software packages. DL_Software is the collective term for a number of scientific software packages developed at Daresbury Laboratory, spanning across multi-length and time scales; from electronic strucutures, atomistics to mesoscopic scales.

This Workshop will provide courses and hands-on session to the following software packages: DL_POLY, DL_FIELD, DL_MESO, DL_CGMAP, DL_MONTE and ChemShell.

This is an opportunity for current and potential users of DL_Software to learn how to use these programs and what methodologies and algorithms they include. The workshop also offers demonstrations and hands-on sessions giving users the opportunity to compile, run and experiment with the programs as well as interact with their developers.
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/events/training_workshop_2018_Manchester.shtml
 
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 DOW 2016 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Public/other audiences
Results and Impact Daresbury Open Week - demonstrating STFC research and Technology
Year(s) Of Engagement Activity 2016
URL http://www.stfc.ac.uk/public-engagement/activities-for-the-public/visit-daresbury-laboratory/daresbu...
 
Description Enabling Software Scalability and Performance on INTEL Xeon and Xeon Phi Platforms - 15-17 December 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 Enabling Software Scalability and Performance on INTEL Xeon and Xeon Phi Platforms - 15-17 December 2016

Event: This follow-up, technical training workshop was organised by National Center for Supercomputing Applications (NCSA) in assistance with INTEL (UK), Bayncore (UK), Science and Technologies Facilities Council (STFC, UK) and Rila Solutions (Bulgaria). It was held at the Institute of Information and Communication Technologies, Bulgarian Academy of Sciences (Sofia).

Target: The workshop was designed for research software engineers (RSEs) from industry, institutes and academia.

Contents: In order to gain the maximal possible performance of the massively parallel heterogeneous systems and to ensure high scalability of the applied programs, the software engineers need to have in-depth knowledge of translators, libraries, tools and utilities.

This a follow-up event focused on specific needs as identified by the previous event:
• Tips and tricks to warrant parallel efficiency on Xeon Phi - Multi-threading mode and common MPI/OpenMP techniques
• Techniques and facilities for overlapping computations and communications;
• Minimising time to access and exchange of data between XeonPhi and main memory
• Techniques and tools for minimisation at time for communications between Xeon Phi cores
• One Sided Programming and Partitioned Global Address Space (PGAS) with MPI.
The workshop program followed the usual format of lectures and training exercises (labs) to address the above needs. INTEL (UK), Bayncore (UK) and Rila Solutions (Bulgaria) committed a trainer each and INTEL (UK) 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. INTEL tools and libraries.

Lecturers:
• Stephen Blair-Chappell (Bayncore, UK)
• Victor Gamayonov (INTEL, UK)
• Dr. Alin-Marin Elena (STFC Daresbury Laboratory, UK)
• Dr. Ilian Todorov (STFC Daresbury Laboratory, UK)
• Dr. Valentine Pavlov (Rila Solutions, Bulgaria)

Outcome: Presented were a selected range of specialised software engineering techniques, libraries, tools and utilities for RSEs using C and Fortran on INTEL XeonPhi architectures.

The workshop was attended by over 30 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 Macedonian Academy of Sciences. There were commercial software companies attendees from (Rila Solutions, Bulgaria).

The workshop proved quite popular again and was received extremely well with a request by the attendees for a follow up workshop to demonstrate skills in practice on a successful academic projects by RSEs.
Year(s) Of Engagement Activity 2016
URL https://events.prace-ri.eu/event/574/
 
Description First Meetup of the Netherlands Research Software Engineer Community, eScience Centre, Utrecht, Netherlands, 20 September 2018 (invited speaker) 
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 The program will include short keynote speeches, interactive sessions, and plenty of time for discussion and networking. One of the goals of the event is to bring together everyone in the Netherlands who has an interest in research software and identify the topics that are important and of common interest to the community. In true Dutch style, there will also be time for beer and bitterballen at the end!

The meeting will be in English and the capacity will be limited to around 60 participants. Therefore, please register soon as you can, as the registration form will close when full capacity is reached.
Year(s) Of Engagement Activity 2018
URL http://nl-rse.org/pages/2018-06-29-first-meetup.html
 
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 IOP - Integrated Computational Materials Engineering Workshop, 18 December 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 Integrated Computational Materials Engineering (ICME) offers a powerful route for the rapid development and application of materials knowledge to real-world industrial and scientific problems. However, the application of ICME is still in its infancy. This one-day seminar aims to discuss the development and use of ICME by academic and industrial practitioners and how a combined approach will be key to developing a future strategic direction for UK plc.
Year(s) Of Engagement Activity 2018
URL https://www.iopconferences.org/iop/frontend/reg/thome.csp?pageID=790729&eventID=1275
 
Description Lymm High School Careers Engagement 2017 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact Presenting Career Options and own career path to GCSE students. Opportunities with Science and Engineering.
Year(s) Of Engagement Activity 2017
 
Description MCC ChemShell training September 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 ChemShell training was provided on 3rd September 2018 as part of an MCC training workshop at the University of Lincoln. The training consisted of a presentation introducing the ChemShell QM/MM modelling environment and hands-on practical experience.
Year(s) Of Engagement Activity 2018
 
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 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 A talk or presentation
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 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 Presentation at the Cardiff University, Cardiff, December 2017 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact You Lu gave a talk on "Python-Based Redevelopment of ChemShell" at the Computational Chemistry Seminar of Cardiff University on 05/12/2017. More than twenty academic staff and students attended and raised questions after the talk. Tom Keal and You Lu visited Prof. David Willock and Dr. Andrew Logsdail of Cardiff University to discuss the future plan for collaboration and tutored a postdoctoral researcher Sachin Nanavati to set up and use Py-ChemShell.
Year(s) Of Engagement Activity 2017
 
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