Beyond Classical Molecular Dynamics: Developing DL_POLY
Lead Research Organisation:
University of Bristol
Department Name: Chemistry
Abstract
DL_POLY is a CCP5 flagship UK code, one of a handful of international codes to carry out classical molecular dynamics simulations. These are a powerful form of computational microscope, a real Laplace's demon, in which, given a specified set of forces between atoms, one follows their changing positions and velocities by Newtonian mechanics. One can thus analyse and understand the behaviour of condensed matter at the atomic level. However, classical molecular dynamics has two major limitations which dominate the majority of community requests for new functionality. First, the use of classical force fields limits the accuracy of the model and restricts its applicability -- quantum effects, bond breaking and making and charge transfer are, for example, not included. Secondly, the timescales (the time over which the system can be followed) accessible via molecular dynamics are too short to study properly many phenomena and processes in chemistry, physics, materials science and biology where events occur only rarely. We aim to address both these methodological limitations. We shall implement in DL_POLY: (a) density functional tight binding (DFTB) to address the accuracy and quantum effects problem and (b) forward flux sampling (FFS) to enable simulations of rare events and thus address long timescale phenomena.
We shall involve members of the community both as advisers and early users right from the start of the project. A number of test applications are planned to demonstrate the power of the new software: i) examination of the effects of nanostructuring on the electronic structure of potential thermoelectrics and the link between local structure and conductivity in highly disordered bismuth oxides which are among the very best superionic conductors (DFTB) ii) heterogeneous nucleations, such as those promoted by nanoparticles and exploited in enhanced drug delivery by nanobubbles in cancer treatment (FFS). The new functionality will open up a myriad of new applications in areas such as functional materials (an EPSRC priority) -- e.g., energy materials, battery materials, nanomaterials, ferroelectrics, superconductors, thermoelectrics for use in information and communications technology, energy generation storage, transport, healthcare, defence and consumer goods. FFS implementation will enable users to tackle problems as diverse as crystal nucleation, protein folding, pore formation, protein translocation through pores, rare switching in magnetic nanostructures, isomerization, wetting of rough surfaces, droplet coalescence and flipping of genetic switches. The new software produced will be freely available to academics worldwide. The new features will assure that DL_POLY remains internationally competitive. Comprehensive manuals, documentation and training will be made available to both academia and industry.
We shall involve members of the community both as advisers and early users right from the start of the project. A number of test applications are planned to demonstrate the power of the new software: i) examination of the effects of nanostructuring on the electronic structure of potential thermoelectrics and the link between local structure and conductivity in highly disordered bismuth oxides which are among the very best superionic conductors (DFTB) ii) heterogeneous nucleations, such as those promoted by nanoparticles and exploited in enhanced drug delivery by nanobubbles in cancer treatment (FFS). The new functionality will open up a myriad of new applications in areas such as functional materials (an EPSRC priority) -- e.g., energy materials, battery materials, nanomaterials, ferroelectrics, superconductors, thermoelectrics for use in information and communications technology, energy generation storage, transport, healthcare, defence and consumer goods. FFS implementation will enable users to tackle problems as diverse as crystal nucleation, protein folding, pore formation, protein translocation through pores, rare switching in magnetic nanostructures, isomerization, wetting of rough surfaces, droplet coalescence and flipping of genetic switches. The new software produced will be freely available to academics worldwide. The new features will assure that DL_POLY remains internationally competitive. Comprehensive manuals, documentation and training will be made available to both academia and industry.
Planned Impact
Molecular dynamics is one of the most important simulation methods in modern science. We propose a major upgrade to the UK national molecular dynamics code DL_POLY - one of a very small number of such codes worldwide. Much enhanced functionality, proposed on the basis of the most common user requests, combined with excellent scaling, usability and analysis tools, will impact on all users of this general purpose program both in academia and in industry - chemists, condensed matter physicists, mineralogists, material scientists, engineers. There are approximately 3700 current licence holders of DL_POLY_4. These and new users will benefit from being able to tackle problems involving quantum effects in possibly highly disordered systems. Many restrictions of classical molecular dynamics will be removed - classical simulations are limited to small subsets of materials for which accurate parameterised force fields exist. Studies involving bond breaking, bond formation, charge transfer, and redox processes will be enabled - vital in problems involving functional materials in areas as diverse as information and communications technology, energy generation and storage, transport, healthcare, defence and consumer goods. Implementation of new methods for simulation of rare events will impact on a wide user base concerned with processes such as crystal nucleation, protein folding, pore formation, protein translocation through pores, switching in magnetic nanostructures, isomerization, wetting and droplet coalescence.
None of our developments are focussed on a small section of the community. There will be wide general interest in the new code and outputs; we will engage with the broader community (e.g., CCP_BioSim, the Materials Chemistry Consortium). DL_POLY is installed on a number of HPC facilities (ARCHER, Hartree Centre platforms, SCAR, NSCCS), so many users will be able to benefit quickly from the new DL_POLY.
Industrial users will benefit from our new "Simulation for the Experimentalist & Industrialist" course, and the Hartree Centre's business outreach events. Daresbury has established partnerships with IBM, Unilever, GSK and Syngenta in microemulsion dynamics , an area which will benefit considerably from the new code. Impact will be enhanced due to increasing interest by industry in direct coupling of computational fluid dynamics with atomistic molecular dynamics.
The materials industry contributes £200 billion to the UK p.a. 70% of technological innovations come directly from advances in materials - enabled and accelerated by simulation. Understanding condensed matter at the atomic level offers crucial insights into many products and processes. DL_POLY is vital in enabling this research by connecting UK academics and industry partners, and keeping industrial researchers in touch with the latest software and methodologies. Many internationally competitive companies (e.g. Sony, Samsung, Johnson Matthey, Syngenta) either use DL_POLY or collaborate with academic groups who do. Industry will benefit from personnel trained as scientific software developers.
UK industry increasingly sees computer simulation as a viable alternative to costly experimental screening and in prediction of new improved materials. Speed-to-market is critical, and product innovation key to success. CCP5 attacks head-on technical challenges to develop predictive models that are simple and affordable yet with potential to enable novel product design. Long-term societal benefits are through subsequent development of new materials that are cheaper, more environmentally friendly, and enhance well-being.
Outreach activities using simulation movies maximise impact for schools and the lay public who will be able to appreciate how the atomic scale determine the function of so many of the materials they use and aid understanding of key scientific issues underlying major societal challenges.
None of our developments are focussed on a small section of the community. There will be wide general interest in the new code and outputs; we will engage with the broader community (e.g., CCP_BioSim, the Materials Chemistry Consortium). DL_POLY is installed on a number of HPC facilities (ARCHER, Hartree Centre platforms, SCAR, NSCCS), so many users will be able to benefit quickly from the new DL_POLY.
Industrial users will benefit from our new "Simulation for the Experimentalist & Industrialist" course, and the Hartree Centre's business outreach events. Daresbury has established partnerships with IBM, Unilever, GSK and Syngenta in microemulsion dynamics , an area which will benefit considerably from the new code. Impact will be enhanced due to increasing interest by industry in direct coupling of computational fluid dynamics with atomistic molecular dynamics.
The materials industry contributes £200 billion to the UK p.a. 70% of technological innovations come directly from advances in materials - enabled and accelerated by simulation. Understanding condensed matter at the atomic level offers crucial insights into many products and processes. DL_POLY is vital in enabling this research by connecting UK academics and industry partners, and keeping industrial researchers in touch with the latest software and methodologies. Many internationally competitive companies (e.g. Sony, Samsung, Johnson Matthey, Syngenta) either use DL_POLY or collaborate with academic groups who do. Industry will benefit from personnel trained as scientific software developers.
UK industry increasingly sees computer simulation as a viable alternative to costly experimental screening and in prediction of new improved materials. Speed-to-market is critical, and product innovation key to success. CCP5 attacks head-on technical challenges to develop predictive models that are simple and affordable yet with potential to enable novel product design. Long-term societal benefits are through subsequent development of new materials that are cheaper, more environmentally friendly, and enhance well-being.
Outreach activities using simulation movies maximise impact for schools and the lay public who will be able to appreciate how the atomic scale determine the function of so many of the materials they use and aid understanding of key scientific issues underlying major societal challenges.
Publications
Archer A
(2020)
Multiple cascade radiation damage simulations of pyrochlore
in Molecular Simulation
Chalk A
(2019)
Task-Based Parallelism with OpenMP: a case study with DL_POLY_4
in Molecular Simulation
Diver A
(2020)
Evolution of amorphous structure under irradiation: zircon case study.
in Journal of physics. Condensed matter : an Institute of Physics journal
Diver A
(2021)
Radiation damage effects in amorphous zirconolite
in Journal of Nuclear Materials
Guest M
(2019)
DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology
in Molecular Simulation
Hourahine B
(2020)
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.
in The Journal of chemical physics
Keal T
(2022)
Materials and Molecular Modeling at the Exascale
in Computing in Science & Engineering
Koskamp JA
(2019)
Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth.
in The journal of physical chemistry. C, Nanomaterials and interfaces
Oliveira M
(2020)
The CECAM electronic structure library and the modular software development paradigm
in The Journal of Chemical Physics
Description | DFTB interface with DL_POLY has been completed. This will greatly extend the applicability of the UK's flagship molecular dynamics code DL_POLY because it will allow for simulations involving bond making and breaking and also for elements for which traditional forcefields and potentials have been notoriously troublesome. |
Exploitation Route | The flagship code DL_POLY will be available to all in the UK. It is a community driven project. |
Sectors | Chemicals Digital/Communication/Information Technologies (including Software) Education Manufacturing including Industrial Biotechology Pharmaceuticals and Medical Biotechnology |
Description | CECAM Electronic Structure Libraries |
Geographic Reach | Multiple continents/international |
Policy Influence Type | Membership of a guideline committee |
Impact | The evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools. Electronic structure software complexity is consequently also increasing, requiring a larger effort on code maintenance. Developers of large electronic structure codes are trying to relieve some complexity by transitioning standardized algorithms into separate libraries [BigDFT-PSolver, ELPA, ELSI, LibXC, LibGridXC, etc.]. This paradigm shift requires library developers to have a hybrid developer profile where the scientific and computational skill set becomes equally important. These topics have been extensively and publicly discussed between developers of various projects including ABINIT, ASE, ATK, BigDFT, CASTEP, FHI-aims, GPAW, Octopus, Quantum Espresso, SIESTA, and SPR-KKR. High-quality standardized libraries are not only a highly challenging effort lying at the hands of the library developers, they also open possibilities for codes to take advantage of a standard way to access commonly used algorithms. Integration of these libraries, however, requires a significant initial effort that is often sacrificed for new developments that often not even reach the mainstream branch of the code. Additionally, there are multiple challenges in adopting new libraries which have their roots in a variety of issues: installation, data structures, physical units and parallelism - all of which are code-dependent. On the other hand, adoption of common libraries ensures the immediate propagation of improvements within the respective library's field of research and ensures codes are up-to-date with much less effort [LibXC]. Indeed, well-established libraries can have a huge impact on multiple scientific communities at once [PETSc]. In the Electronic Structure community, two issues are emerging. Libraries are being developed [esl, esl-gitlab] but require an ongoing commitment from the community with respect to sharing the maintenance and development effort. Secondly, existing codes will benefit from libraries by adopting their use. Both issues are mainly governed by the exposure of the libraries and the availability of library core developers, which are typically researchers pressured by publication deliverables and fund-raising burdens. They are thus not able to commit a large fraction of their time to software development. An effort to allow code developers to make use of, and develop, shared components is needed. This requires an efficient coordination between various elements: - A common and consistent code development infrastructure/education in terms of compilation, installation, testing and documentation. - How to use and integrate already published libraries into existing projects. - Creating long-lasting synergies between developers to reach a "critical mass" of component contributors. - Relevant quality metrics ("TRLs" and "SRLs"), to provide businesses with useful information . This is what the Electronic Structure Library (ESL)[esl, esl-gitlab] has been doing since 2014, with a wiki, a data-exchange standard, refactoring code of global interest into integrated modules, and regularly organizing workshops, within a wider movement lead by the European eXtreme Data and Computing Initiative [exdci]. Elected into the currating team, the direction setting committee of the CECAM libraries initiative |
URL | https://esl.cecam.org/Main_Page |
Description | FAIR principles for research software (FAIR4RS principles) |
Geographic Reach | Europe |
Policy Influence Type | Contribution to new or improved professional practice |
URL | https://research.manchester.ac.uk/en/publications/fair-principles-for-research-software-fair4rs-prin... |
Description | Accelerating molecular dynamics simulations and characterization of local environments in material science |
Amount | £30,000 (GBP) |
Organisation | Science and Technologies Facilities Council (STFC) |
Sector | Public |
Country | United Kingdom |
Start | 03/2019 |
End | 03/2020 |
Description | CCP5 summer school cecam sponsorship |
Amount | € 14,000 (EUR) |
Organisation | European Centre of Atomic and Molecular Computation (CECAM) |
Sector | Charity/Non Profit |
Country | Switzerland |
Start | 06/2021 |
End | 07/2021 |
Description | DL_POLY software developments |
Amount | £45,600 (GBP) |
Organisation | Queen Mary University of London |
Sector | Academic/University |
Country | United Kingdom |
Start | 06/2019 |
Description | Improved workflows for extracting and validating force fields for molecular dynamics from Neutron Total Scattering |
Amount | £50,000 (GBP) |
Organisation | ISIS Neutron Source Facility |
Sector | Learned Society |
Country | United Kingdom |
Start | 01/2019 |
End | 12/2020 |
Description | integrate dlpoly-py/dlpoly in neutron refining code mdmc (ISIS/European Spalation Source) via Ada Lovelace Funding |
Amount | £60,000 (GBP) |
Organisation | STFC Laboratories |
Sector | Public |
Country | United Kingdom |
Start | 03/2021 |
End | 03/2022 |
Title | dlpoly python support |
Description | python is ubiquitous these days. Having a python interface for your code is a must. dlpoly-py addresses this problem for dlpoly, allowing researchers to script complex workflows and have reproducibility of their software experiments |
Type Of Material | Improvements to research infrastructure |
Year Produced | 2020 |
Provided To Others? | Yes |
Impact | python is ubiquitous these days. Having a python interface for your code is a must. dlpoly-py addresses this problem for dlpoly, allowing researchers to script complex workflows and have reproducibility of their software experiments |
URL | https://gitlab.com/drFaustroll/dlpoly-py |
Description | DL_POLY software developments for neutron scattering data |
Organisation | Queen Mary University of London |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | 1) Integrating new code developments within overall architecture of DL_POLY: electronic energy loss algorithm for radiation damage simulations, velocity autocorrelation functions and its Fourier transform. 2) Coding in and testing additional features to be calculated on the fly: bulk and shear moduli, elastic constants, longitudinal and transverse current correlation functions, viscosity and relaxation time |
Collaborator Contribution | Theretical support and testing. |
Impact | none yet |
Start Year | 2018 |
Description | IROR project with IBM UK |
Organisation | IBM |
Department | IBM UK Labs Ltd |
Country | United Kingdom |
Sector | Private |
PI Contribution | Introduction Companies like Johnson Matthey Technology Centre (JM), are interested in simulating product formulations to investigate particle aggregation and phase transitions of catalysts. On the other hand, the time scales involved in such phenomena are inaccessible via standard molecular dynamics (MD) techniques. Therefore, there is a great interest in accelerating MD simulations and, as stated by our collaborator Dr Misbah Sanwar at JM, "Methods to accelerate MD simulations to sample longer timescales would be a valuable addition to the DL\_POLY code and would be of interest to JM for several applications".\\ Phase transformations and product formulations occur via concerted motions of atoms and molecules which are difficult to visualize in view of their complexity. To gain physical insights in these situations, it is common practice to map the many-body transformations onto some space of reduced dimensionality by means of functions of the atomic coordinates called order parameter, which measure the degree of order in a material or can characterize the specifics of a physical or chemical process. Order parameters can also be adopted to accelerate MD simulations and to access the long time scales.\\ Product formulation is of larger interest in industry not limited only to JM hence the potential of high impact of this project. FM has recently developed an order parameter endowed with higher transferability and sensitivity then other approaches, and that can be employed to accelerate MD simulations~\cite{martelli_LOM}. This order parameter measures the degree of order in the condensed phase by maximizing the spatial overlap between a local snapshot and the structure of some ordered structure. This approach has been successfully employed to accelerate MD simulations to enlighten the kinetics of the root-growth of Boron-Nitride nanotubes of interest for the Princeton Plasma Physics Laboratory~\cite{santra_BNT} (cover article), and to characterize the structural properties of complex systems such as, e.g., amorphous ices~\cite{martelli_PRM}, and water confined by phospholipid membranes~\cite{martelli_confined}. DL\_POLY\_4 is a classical molecular dynamics code developed at STFC and widely used in UK and world wide. As main outcome of the project, a new library will be added to DL\_POLY\_4 to implement the new order parameter developed by FM, as well as all the tools required for a complete analysis workflow. The implementation will occur in the new modular structure of DL\_POLY\_4, allowing reuse in other codes of interest like DL\_MESO. An example application is planed together with Dr. Gabrielle Sosso from the University of Warwick. Impact: We envisage that the addition of this new feature in DL\_POLY\_4 will have a positive impact on STFC by enhancing the capabilities of the software and by increasing its visibility, hence making it more appealing for users in both the academic and the industrial field. The feature will be added as a fully independent component that can be transferred to other codes of interest to Hartree Centre. Remarkably, we already have manifested interest in such functionality from private companies (Dr. Mishbah Sanwar, Johnson Matthey Technology Centre), from the CCP5 community (Dr. Gabrielle Sosso, University of Warwick, Dr. John Russo, University of Bristol) and from international institutions (Prof. Peng-Fei Guan, Beijing computational research center). Hartree Centre will enhance its portfolio of digital assets with a cutting edge analysis tool that can be leveraged to various industrial parts, and will setup a new collaboration between IBM and STFC. Based on a successful collaboration, we envisage to take it forward and try to develop it in a fully fledged grant. |
Collaborator Contribution | Hartree Centre provides the funding via IROR programme. IBM provides theoretical and development support for the work and eventual commercialisation opportunities. |
Impact | none yet |
Start Year | 2019 |
Description | IROR project with IBM UK |
Organisation | Science and Technologies Facilities Council (STFC) |
Department | Hartree Centre |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Introduction Companies like Johnson Matthey Technology Centre (JM), are interested in simulating product formulations to investigate particle aggregation and phase transitions of catalysts. On the other hand, the time scales involved in such phenomena are inaccessible via standard molecular dynamics (MD) techniques. Therefore, there is a great interest in accelerating MD simulations and, as stated by our collaborator Dr Misbah Sanwar at JM, "Methods to accelerate MD simulations to sample longer timescales would be a valuable addition to the DL\_POLY code and would be of interest to JM for several applications".\\ Phase transformations and product formulations occur via concerted motions of atoms and molecules which are difficult to visualize in view of their complexity. To gain physical insights in these situations, it is common practice to map the many-body transformations onto some space of reduced dimensionality by means of functions of the atomic coordinates called order parameter, which measure the degree of order in a material or can characterize the specifics of a physical or chemical process. Order parameters can also be adopted to accelerate MD simulations and to access the long time scales.\\ Product formulation is of larger interest in industry not limited only to JM hence the potential of high impact of this project. FM has recently developed an order parameter endowed with higher transferability and sensitivity then other approaches, and that can be employed to accelerate MD simulations~\cite{martelli_LOM}. This order parameter measures the degree of order in the condensed phase by maximizing the spatial overlap between a local snapshot and the structure of some ordered structure. This approach has been successfully employed to accelerate MD simulations to enlighten the kinetics of the root-growth of Boron-Nitride nanotubes of interest for the Princeton Plasma Physics Laboratory~\cite{santra_BNT} (cover article), and to characterize the structural properties of complex systems such as, e.g., amorphous ices~\cite{martelli_PRM}, and water confined by phospholipid membranes~\cite{martelli_confined}. DL\_POLY\_4 is a classical molecular dynamics code developed at STFC and widely used in UK and world wide. As main outcome of the project, a new library will be added to DL\_POLY\_4 to implement the new order parameter developed by FM, as well as all the tools required for a complete analysis workflow. The implementation will occur in the new modular structure of DL\_POLY\_4, allowing reuse in other codes of interest like DL\_MESO. An example application is planed together with Dr. Gabrielle Sosso from the University of Warwick. Impact: We envisage that the addition of this new feature in DL\_POLY\_4 will have a positive impact on STFC by enhancing the capabilities of the software and by increasing its visibility, hence making it more appealing for users in both the academic and the industrial field. The feature will be added as a fully independent component that can be transferred to other codes of interest to Hartree Centre. Remarkably, we already have manifested interest in such functionality from private companies (Dr. Mishbah Sanwar, Johnson Matthey Technology Centre), from the CCP5 community (Dr. Gabrielle Sosso, University of Warwick, Dr. John Russo, University of Bristol) and from international institutions (Prof. Peng-Fei Guan, Beijing computational research center). Hartree Centre will enhance its portfolio of digital assets with a cutting edge analysis tool that can be leveraged to various industrial parts, and will setup a new collaboration between IBM and STFC. Based on a successful collaboration, we envisage to take it forward and try to develop it in a fully fledged grant. |
Collaborator Contribution | Hartree Centre provides the funding via IROR programme. IBM provides theoretical and development support for the work and eventual commercialisation opportunities. |
Impact | none yet |
Start Year | 2019 |
Description | Improved workflows for extracting and validating force fields for molecular dynamics from Neutron Total Scattering |
Organisation | Science and Technologies Facilities Council (STFC) |
Department | ISIS Neutron and Muon Source |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Project Summary (including objectives and outline plan (up to 200 words)): Neutron total scattering is an experimental technique that provides, in the form of the total structure factor, information encoding a complete multiscale structural picture of the system studied. However, direct extraction of structural features from the data is usually not practical, hence the need to probe and investigate atomistic structures via simulation. The Disordered Materials Group at ISIS typically utilize standard Monte Carlo style techniques to simulate the system, using a force field (FF) description for the atomic interactions, resulting in a calculated neutron total structure factor. In our approach, the FFs are refined to reduce the discrepancy between the simulated and experimental data, therefore improving the reliability of extracted structural parameters. The refined FFs can be applied independently in molecular dynamics simulations to investigate time-dependent properties to validate the improved parameterization. The aim of the project is to create a workflow for the validation of refined force fields. With already existing experimental data, we will initially focus on simple systems for which FF generation is fully determined, such as liquid argon, water, and benzene, with extension to other systems if time permits. The workflow will target basic properties of potentials such as transferability and reproducibility of dynamics properties. We also intend to explore the possibility of using machine learning techniques to predict properties or changes in structure factor directly from the underlying FF parameters, based on a small number of molecular dynamics runs. This approach would enable covering a large portion of parameter space while accelerating the proposed workflow. |
Collaborator Contribution | Other parts will provide machine learning inspired model for potentials, ISIS will provide experimental data. |
Impact | none yet |
Start Year | 2019 |
Title | DL_POLY 4 .10 reseach |
Description | Version 4.10.0: August 2020 Improvements, updates, new features: totally refactores DL_POLY_4, using OOP principles and modern software engineering new SPME to allow per particle calculations for various quantities as stress and energy, see pp_dump new IO systems, almost all the usual files now can be customised a new method to compute neighbour lists that can offer non-negligible speedups for certain soft-matter systems, use -DWITH_HALF_HALO to activate set bounds is totally rewritten, allowing clearer understanding of how various buffer sizes are computed statis file structure changed, amsd and stress are swapped in the arrays now yaml formats for statis and rdf, see yml_statis and yml_rdf keywords in control new timing reporting in OUTPUT n(r) is not printed in RDFDAT rather that OUTPUT files OUTPUT is cleaned up, with verbosity level option added, see l_print automatic regression testing is extented from 28 tests to 169 unit testing infrastructure added openkim 2.0 api support plumed and openkim now are installed by default for the user easybuild templates available for easy deployment on hpc clusters angular distribution function added for on the fly calculations on the fly coordination calculation for radiation damage simulations current calculations new potentials available, ZBL, calcite Raitieri tappered, Generalised Lennard Jones by Frenkel, etc... integrate was removed, no leapfrog integration scheme. expansion of the two-temperature model (TTM) to triclinic (non-orthorhombic) systems - ttm_modile, langevin_forces, ttm_ion_diffusion, ttm_thermal_diffusion processing tabbed data is reinforced for all reading routines parse_module, read_field Bug fixes: fix array bounds in tersoff potential boundaries in stochastic thermostat work correctly now fix for core-shell infrequent bug fix mdf long range correction incorrect non-zero for mbuck fixing memory leak io_module fixing halo particles identification and designation to halo's link-cell space in link_cell_pairs and defects_link_cells TTM fixes for cell shape and integrator stability |
Type Of Technology | Software |
Year Produced | 2020 |
Impact | better papers, better science |
Title | DL_POLY_4 5.0.0 |
Description | Version 5.0.0: February 2021 Change of license DL_POLY_4 is now LGPL 3.0 Version bump to 5.0.0 Empirical Valence bond formalism is implemeneted, see Manual. Thermal conductivity can be estimated now using, heat flux A more logical consistent structure for control file is available new command line arguments, see -h for details Bug fix core_shells_on_top shells wrap-around crossing MD box by adding relative vectors' move of shells on cores more go to statements removed to make the code easier to read multipolar electrostatics is disabled till put in line with new refactored electrostatics. fixed a memory leak in electrostatics, introduced by refactor zero correctly dihedrals, etc. netcdf is deprecated and will be removed in the next release. |
Type Of Technology | Software |
Year Produced | 2021 |
Open Source License? | Yes |
Impact | better science better papers |
Title | DL_POLY_4 5.1.0-pre |
Description | classical molecular dynamics software |
Type Of Technology | Software |
Year Produced | 2021 |
Open Source License? | Yes |
Impact | new control file, better testing |
URL | https://gitlab.com/ccp5/dl-poly |
Title | dlpoly-py 0.1.4 |
Description | python module for dlpoly 4.10 |
Type Of Technology | Software |
Year Produced | 2020 |
Open Source License? | Yes |
Impact | allow automatic preparation and driving dlpoly |
Title | dlpoly-py 0.2.0 |
Description | python module for dlpoly |
Type Of Technology | Software |
Year Produced | 2021 |
Open Source License? | Yes |
Impact | easy create workflows and drive dlpoly |
Title | dlpoly-py 0.3.3 |
Description | able to generate full inputs for dlpoly control and config, fields for simple systems. all progrmatically from python |
Type Of Technology | Software |
Year Produced | 2022 |
Open Source License? | Yes |
Impact | bug fixes |
URL | https://gitlab.com/drFaustroll/dlpoly-py |
Description | 2nd DL_POLY Developers' Meeting |
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 | Developers of DL_POLY met together and discussed future developments for the code. |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.ccp5.ac.uk/dlpolydev2 |
Description | 3rd DL_POLY developers meeting. |
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 | 3rd dlpoly developers meeting happened in QMUL where few of the developers met and discussed about current state of the code and code improvements were done. Was highlighted the critical aspect of the restrictive licensing the code has that hinders its impact in academia and industry. |
Year(s) Of Engagement Activity | 2019 |
URL | https://www.ccp5.ac.uk/dlpdev3 |
Description | Accelerating Codes on Intel processors |
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 | Workshop dedicated to new developments in software tools for intel processors. Delivered lectures on numerical libraries. |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.hartree.stfc.ac.uk/Pages/Accelerating-codes-on-Intel-processors.aspx |
Description | Atoms at Play |
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 | An outreach talk on atoms, molecules and simulations given at the CCP5 Simulation School in Antofagasta, Chile, Summer 2019. |
Year(s) Of Engagement Activity | 2019 |
Description | Big Bang NW 2019 |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Schools |
Results and Impact | Big Bang North West will take place on 2nd July 2019 at Exhibition Centre Liverpool with a huge show floro full of insteractive, inspirational, hands-on STEM exhibitors from all sorts of businesses & organisations. For 2019 we have increased our capacity to be able to welcome 8000 visitors on the day! I was involved as a judge in the science competition, which selects teams for the next phase. |
Year(s) Of Engagement Activity | 2019 |
URL | https://nearme.thebigbangfair.co.uk/view/?eve_id=1944 |
Description | CCP5 Summer School 2018 Introduction to Modern Fortran |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | CCP5 Summer School is a flagship event of the network going back to late 1980. The series of lecture delivered introduced the students to programming using Modern Fortran |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.ccp5.ac.uk/summer_school_2018 |
Description | CCP5 Summer School 2021 |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | Practical Sessions 10, 15h of formal training in basic molecular simulations for 130 students. |
Year(s) Of Engagement Activity | 2021 |
URL | http://summer2021.ccp5.ac.uk |
Description | CCP5 Summer School 2021 |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | Introduction to Modern Fortran, 2 days event 6 lectures and 6 practicals 40 students attended. |
Year(s) Of Engagement Activity | 2021 |
URL | http://summer2021.ccp5.ac.uk |
Description | CCP5/CCPBioSim/MCC/UKCOMES DL_Software School |
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 | Around 20 students attended the school, at the end of the school their awareness about our software was increased. |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.ccp5.ac.uk/ccp5-ccpbiosim-school |
Description | CECAM Electronic Structure Libraries |
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 | The evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools. Electronic structure software complexity is consequently also increasing, requiring a larger effort on code maintenance. Developers of large electronic structure codes are trying to relieve some complexity by transitioning standardized algorithms into separate libraries [BigDFT-PSolver, ELPA, ELSI, LibXC, LibGridXC, etc.]. This paradigm shift requires library developers to have a hybrid developer profile where the scientific and computational skill set becomes equally important. These topics have been extensively and publicly discussed between developers of various projects including ABINIT, ASE, ATK, BigDFT, CASTEP, FHI-aims, GPAW, Octopus, Quantum Espresso, SIESTA, and SPR-KKR. High-quality standardized libraries are not only a highly challenging effort lying at the hands of the library developers, they also open possibilities for codes to take advantage of a standard way to access commonly used algorithms. Integration of these libraries, however, requires a significant initial effort that is often sacrificed for new developments that often not even reach the mainstream branch of the code. Additionally, there are multiple challenges in adopting new libraries which have their roots in a variety of issues: installation, data structures, physical units and parallelism - all of which are code-dependent. On the other hand, adoption of common libraries ensures the immediate propagation of improvements within the respective library's field of research and ensures codes are up-to-date with much less effort [LibXC]. Indeed, well-established libraries can have a huge impact on multiple scientific communities at once [PETSc]. In the Electronic Structure community, two issues are emerging. Libraries are being developed [esl, esl-gitlab] but require an ongoing commitment from the community with respect to sharing the maintenance and development effort. Secondly, existing codes will benefit from libraries by adopting their use. Both issues are mainly governed by the exposure of the libraries and the availability of library core developers, which are typically researchers pressured by publication deliverables and fund-raising burdens. They are thus not able to commit a large fraction of their time to software development. An effort to allow code developers to make use of, and develop, shared components is needed. This requires an efficient coordination between various elements: - A common and consistent code development infrastructure/education in terms of compilation, installation, testing and documentation. - How to use and integrate already published libraries into existing projects. - Creating long-lasting synergies between developers to reach a "critical mass" of component contributors. - Relevant quality metrics ("TRLs" and "SRLs"), to provide businesses with useful information . This is what the Electronic Structure Library (ESL)[esl, esl-gitlab] has been doing since 2014, with a wiki, a data-exchange standard, refactoring code of global interest into integrated modules, and regularly organizing workshops, within a wider movement lead by the European eXtreme Data and Computing Initiative [exdci]. |
Year(s) Of Engagement Activity | 2020 |
URL | https://www.cecam.org/workshop-details/85 |
Description | CECAM Electronic Structure Libraries |
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 | Electronic structure libraries by CECAM a software engineering activity that aims to improve quality and increase code reuse between electronic structure libraties. October hackaton |
Year(s) Of Engagement Activity | 2020 |
URL | https://esl.cecam.org/ |
Description | CECAM Electronic Structure Libraries December Hackaton |
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 | This is a community-maintained library of software of use for electronic structure simulations. It is an extended library that can be employed by everyone for building their own packages and projects. The library components, the ESL bundle and pointers to documentation of the different subpackages and libraries can be found in the development sites: |
Year(s) Of Engagement Activity | 2020 |
URL | https://esl.cecam.org/ |
Description | CECAM Electronic Structure Library Workshop February 2018 |
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 | Electronic structure methods and software still overwhelmingly work on a paradigm of separate complete programs [1] that are self-contained and depend only on the compiler and a few basic libraries. Because of this, most of the large code developments independently maintain routines providing overlapping functionalities and make use of non-universal data formats. Furthermore, the complexity of the separate programs keeps on growing, in order to keep up with developments in the theory as well as in computer hardware. This makes it increasingly difficult for scientists to contribute new ideas built on top of everything that is already known, without becoming deeply involved with the development of a specific package. In practical terms, this also limits the incentive for effective communication between scientists in the same field but involved in different codes, since technically separate solutions to the same conceptual problems must eventually be sought. At the moment it is widely recognized in the community that these are important, yet unsolved, problems. There have been and there are a few notable efforts to go beyond the traditional paradigm by producing communal software and libraries that are agnostic to the specific electronic structure code in which they are used. Examples include visualization [2], symmetry analysis [3], the computation and use of maximally-localized Wannier functions [4], libraries for exchange and correlation [5], and data structures and standards [6,7]. The success of these particular examples may be partly attributed to the fact that they perform operations that are fairly loosely coupled to the main electronic structure code and, therefore, can be relatively easily abstracted. |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.cecam.org/workshop-1425.html |
Description | CECAM Electronic Structure Library Workshop January 2019 |
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 evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools. The large feature-full codes that were once developed within one field are now undergoing a heavy restructuring to reach much broader communities, including companies and non-scientific users[1]. More and more use cases and workflows are performed by highly-automated frameworks instead of humans: high-throughput calculations and computational materials design[2], large data repositories[3], and multiscale/multi-paradigm modeling[4], for instance. At the same time, High-Performance Computing Centers are paving the way to exascale, with a cascade of effects on how to operate, from computer architectures[5] to application design[6]. The disruptive paradigm of quantum computing is also putting a big question mark on the relevance of all the ongoing efforts[7]. All these trends are highly challenging for the electronic structure community. Computer architectures have become rapidly moving targets, forcing a global paradigm shift[8]. As a result, long-ignored and well-established software good practices that were summarised in the Agile Manifesto[9] nearly 20 years ago are now adopted at an accelerating pace by more and more software projects[10]. With time, this kind of migration is becoming a question of survival, the key for a successful transformation being to allow and preserve an enhanced collaboration between the increasing number of disciplines involved. Significant efforts of integration from code developers are also necessary, since both hardware and software paradigms have to change at once[11]. |
Year(s) Of Engagement Activity | 2019 |
URL | https://www.cecam.org/workshop-1640.html |
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:: 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 | Daresbury Laboratory Open Day October 2018 |
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 | Schools |
Results and Impact | Open Days at the lab have a long tradition supported by the PE team here. During the day I had to demonstrate school kids and general public the benefits of telescopes for science and beyond. |
Year(s) Of Engagement Activity | 2018 |
Description | Forcefields: Status, Challenges and Vision |
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 | A two day workshop which aimed at taking stock in the field of forcefields and model potentials. The outcome was gathering of new ideas to move the field forward in UK. An international conference is planned. |
Year(s) Of Engagement Activity | 2019 |
URL | http://www.cvent.com/events/forcefields-status-challenges-vision/event-summary-19789d9828cc449f9acc0... |
Description | International CoSeC Review panel, 16-18 October 2018 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 | Introduction to MPI Queen Mary University London February 2019 |
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 | lectures were delivered and students got new knowledge about using MPI library |
Year(s) Of Engagement Activity | 2019 |
Description | Introduction to Modern Fortran Daresbury Laboratory August 2018 |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Professional Practitioners |
Results and Impact | delivered a series of lectures on Introduction to Modern Fortran to scientists at Daresbury lab. Direct outcome was to refresh their knowledge. |
Year(s) Of Engagement Activity | 2018 |
Description | Introduction to Modern Fortran October 2019, Queen Mary University of London |
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 | Introduction to Modern Fortran October 2018, lectures delivered to postgraduate students from UK |
Year(s) Of Engagement Activity | 2018 |
Description | Introduction to modern fortran course at CCP5 Summer School 2019 |
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 is the longest continuous running summer school on modelling methods for chemistry and physics. I have taught a 6 lecture course and practicals on Introduction to Modern Fortran |
Year(s) Of Engagement Activity | 2019 |
URL | https://www.ccp5.ac.uk/ccp5SummerSchool2019 |
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 | Invited international conference presentation |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Invited talk at DSL2021 MALTA International Conference on Diffusion in Solids and Liquids |
Year(s) Of Engagement Activity | 2021 |
Description | Invited talk at an international conference |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Invited talk at DSL2022 conference in Florence. DIscussed results from this grant relating to molecular dynamics and fast ion conduction. |
Year(s) Of Engagement Activity | 2022 |
Description | Lecture at International Simulation School |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | Talk by Neil Allan at Simulation School, Barranquilla |
Year(s) Of Engagement Activity | 2018 |
Description | Open Day Grange School Runcorn, October 2018 |
Form Of Engagement Activity | Participation in an open day or visit at my research institution |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Schools |
Results and Impact | Participated at a local school open day to present students opportunities in STEM, event organised by the local education auhtority |
Year(s) Of Engagement Activity | 2018 |
Description | Open Day Wade Deacon High School Widnes, October 2018 |
Form Of Engagement Activity | Participation in an open day or visit at my research institution |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Schools |
Results and Impact | Participated at a local school open day to present students opportunities in STEM, event organised by the local education auhtority |
Year(s) Of Engagement Activity | 2018 |
Description | Outreach activity at Museum of Science and Industry Manchester STEM Ambassador |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Public/other audiences |
Results and Impact | Recycle runaway was a 2 week event organised by Manchester Science and Industry Museum targeting young kids under 10. The aim was to show kids and their parents materials recycling world. |
Year(s) Of Engagement Activity | 2019 |
URL | https://www.scienceandindustrymuseum.org.uk/about-us/press-office/spring-holiday-2019 |
Description | Poster |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Postgraduate students |
Results and Impact | Poster on DFTB implementation in DL_POLY by Alex Buccheri |
Year(s) Of Engagement Activity | 2018 |
Description | Poster presentation at CECAM workshop by Dr. Alex Buccheri |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Poster presentation "Modelling Excitons in Semiconducting Nanoplatelets". CECAM Psi-k workshop. Lausanne, Switzerland. November 2017. |
Year(s) Of Engagement Activity | 2017 |
Description | Poster presentation by Dr. Alex Buccheri |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Professional Practitioners |
Results and Impact | "Density-Functional Tight-Binding for Molecular Dynamics Simulations: Developments in DL_POLY" Poster presented at Solid State Chemistry Christmas meeting 2018. UCL, London. December 2018 |
Year(s) Of Engagement Activity | 2018 |
Description | Statistical mechanics of Rare Events, at Internationl School on Modelling methods Antofafasta, Chile 2019 |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | A lecure was delivered on Statistical Mechanics of Rare Events. coordination of lab activitives. |
Year(s) Of Engagement Activity | 2019 |
URL | https://www.ccp5.ac.uk/cs2019 |
Description | Talk at CCP5 AGM by Alex Buccheri |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Talk at CCP5 AGM at the LSE (September 2019) on "Density-Functional Tight-Binding with DL_POLY". |
Year(s) Of Engagement Activity | 2019 |
Description | WESS Work experience week Daresbury Laboratory, Introduction to HPC and Benchmarking |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Schools |
Results and Impact | High School students selected from local schools were given a week work experience at DL, I have delivered a series of lectures on HPC and Benchmarking, students become accustomed with workings and measuring performance on a supercomputer |
Year(s) Of Engagement Activity | 2018 |
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/ |
Description | Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry- Methods and Tools |
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. |
Year(s) Of Engagement Activity | 2018 |
URL | http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018 |
Description | makerfest Science and Industry Museum Manchester |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Public/other audiences |
Results and Impact | MakeFest is back! Our family festival of making is all about hands-on, do-it-yourself making. The festival will take over the Science and Industry Museum on Saturday 25 - Sunday 26 May and will give our visitors a chance to try something new! Over two days more than 8000 people attended |
Year(s) Of Engagement Activity | 2019 |