CP2K-UK
Lead Research Organisation:
University of Edinburgh
Department Name: Edinburgh Parallel Computing Centre
Abstract
CP2K is a state-of-the-art software package for atomistic simulation using Density Functional Theory and related methods, with a wide range of capabilities and excellent performance that can be used to address problems in the fields of materials science, computational chemistry and biochemistry. However, despite these advantages, the code presents a formidable learning curve for new users, with the result that many groups choose to use other codes, or are simply unable to tackle highly complex and demanding modelling problems.
We propose to create a network 'CP2K-UK' for UK researchers to build increased capability to both use effectively and develop or extend CP2K in their research. The network will be led by a collaboration between EPCC, UCL and KCL. The investigators Bethune (EPCC), Slater and Watkins (UCL) have strong track records in CP2K development - to date, the only UK contributors to the code. They will support a development project in the Kantorovich group (KCL), training a PDRA in the essential software development skills to successfully add new functionality to CP2K.
The development project will implement new algorithms to extend the ability of CP2K to simulate larger and more complex systems which are of key importance to UK research today, for example: understanding the function of large biomolecules, porous systems such as zeolites and Metal-Organic Frameworks (MOFs), design of new materials for fuel cells, nanotechnology including scanning probe microscopies, and next-generation catalysts to create fuels from solar radiation.
We propose to create a network 'CP2K-UK' for UK researchers to build increased capability to both use effectively and develop or extend CP2K in their research. The network will be led by a collaboration between EPCC, UCL and KCL. The investigators Bethune (EPCC), Slater and Watkins (UCL) have strong track records in CP2K development - to date, the only UK contributors to the code. They will support a development project in the Kantorovich group (KCL), training a PDRA in the essential software development skills to successfully add new functionality to CP2K.
The development project will implement new algorithms to extend the ability of CP2K to simulate larger and more complex systems which are of key importance to UK research today, for example: understanding the function of large biomolecules, porous systems such as zeolites and Metal-Organic Frameworks (MOFs), design of new materials for fuel cells, nanotechnology including scanning probe microscopies, and next-generation catalysts to create fuels from solar radiation.
Planned Impact
Our proposed project will have wide-ranging impact on the following groups outside academia:
* Science Festivals: EPCC will attend the British Science Festival 2013 in Newcastle, showcasing the benefits of High Performance Computing with a range of applications including those developed in this project. We aim to inspire the next generation of computational scientists and programmers.
* Schools: KCL has a history of engagement with local secondary schools, and we will invite a class and their teachers to KCL to find out more about how computer simulation is used in modern materials science, with the goal of stimulating their interest in STEM (Science, Technology, Engineering and Mathematics) careers.
* Micro-electronics industry: One of our network members works closely with companies such as Sematech, Infineon and IMEC to improve the reliability of microelectronic devices. Our work will allow them to model devices on the 10nm process scale with full accuracy.
* Chemical process industry: Another of our members researches ionic liquids, which are of key important to many chemical processes, including mineral extraction, dissolution of pharmaceuticals, electroplating and Li-ion batteries. In the last two years, 8 new multi-ton production processes were brought online as a result of this research by companies such as BASF, Scionix, Creavix, Solvonic, Degussa and IFP/Arkema. Aspects of our work will directly support the ability to continue this research, with attendant industrial impact.
* Science Festivals: EPCC will attend the British Science Festival 2013 in Newcastle, showcasing the benefits of High Performance Computing with a range of applications including those developed in this project. We aim to inspire the next generation of computational scientists and programmers.
* Schools: KCL has a history of engagement with local secondary schools, and we will invite a class and their teachers to KCL to find out more about how computer simulation is used in modern materials science, with the goal of stimulating their interest in STEM (Science, Technology, Engineering and Mathematics) careers.
* Micro-electronics industry: One of our network members works closely with companies such as Sematech, Infineon and IMEC to improve the reliability of microelectronic devices. Our work will allow them to model devices on the 10nm process scale with full accuracy.
* Chemical process industry: Another of our members researches ionic liquids, which are of key important to many chemical processes, including mineral extraction, dissolution of pharmaceuticals, electroplating and Li-ion batteries. In the last two years, 8 new multi-ton production processes were brought online as a result of this research by companies such as BASF, Scionix, Creavix, Solvonic, Degussa and IFP/Arkema. Aspects of our work will directly support the ability to continue this research, with attendant industrial impact.
Publications
Bethune I
(2014)
CP2K Performance from Cray XT4 to XC30
in Proceedings of the Cray User Group
Bethune Iain
(2017)
Porting of the DBCSR library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi systems
in arXiv e-prints
Del Ben M
(2014)
Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV.
in The journal of physical chemistry letters
Gillespie P
(2017)
Electronic Structure and Charge Transfer in the TiO 2 Rutile (110)/Graphene Composite Using Hybrid DFT Calculations
in The Journal of Physical Chemistry C
Description | Thus far, we have held four weeks of training on CP2K specifically, and have gathered feedback on the key challenges facing the user community. In the first year of the grant we have provided key performance benchmark data to users, and implemented a tool to improve code quality via automatic documentation generation. In the second year of the grant we have developed a web service for building CP2K input files. In the third year of the grant we have developed a plugin for the Chimera modelling/visualisation software for the Tetr input processing tool. In the fourth year of the grant we have integrated new functionality from collaborators (Constrained DFT) and are developing a task-based parallelism approach to sparse matrix multiplication. |
Exploitation Route | All of our training material has been put into the public domain, and is linked to from the "More Docs" page on the CP2K website. http://www.cp2k.org/docs |
Sectors | Chemicals Digital/Communication/Information Technologies (including Software) Electronics Energy Manufacturing including Industrial Biotechology Pharmaceuticals and Medical Biotechnology |
URL | https://www.cp2k.org/events:2017_user_meeting:index |
Description | We have not yet made an effort to collect data on the impacts enabled by our project. However, we have enabled several groups in the Chemistry and Materials Physics to progress their research using CP2K. |
Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Energy |
Description | ARCHER eCSE |
Amount | £120,000 (GBP) |
Funding ID | eCSE03-11 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Department | ARCHER Service |
Sector | Academic/University |
Country | United Kingdom |
Start | 12/2015 |
End | 11/2016 |
Description | ARCHER eCSE |
Amount | £120,000 (GBP) |
Funding ID | eCSE08-9 |
Organisation | ARCHER |
Sector | Charity/Non Profit |
Country | United Kingdom |
Start | 12/2016 |
End | 12/2017 |
Description | ARCHER eCSE |
Amount | £87,000 (GBP) |
Funding ID | eCSE06-06 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Department | ARCHER Service |
Sector | Academic/University |
Country | United Kingdom |
Start | 12/2015 |
End | 11/2016 |
Description | ARCHER eCSE |
Amount | £65,250 (GBP) |
Funding ID | eCSE08-20 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 07/2016 |
End | 11/2017 |
Description | Scienomics |
Organisation | Scienomics |
Country | United Kingdom |
Sector | Private |
PI Contribution | Scienomics are collaborating with us to add support for CP2K to their MAPS software product. We have given them an introduction to CP2K and provided examples of use cases. |
Collaborator Contribution | Scienomics are in the process of developing a user interface to generate CP2K input files. |
Impact | N/A |
Start Year | 2017 |
Description | Stuart Macgregor |
Organisation | Heriot-Watt University |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Formal and ad-hoc training on use of CP2K, and applying for large CPU time grants on ARCHER. |
Collaborator Contribution | Providing requirements for future training and user support. |
Impact | Successful ARCHER 'Instant Access' and 'Resource Allocation Panel' CPU time grants. |
Start Year | 2014 |
Title | CP2K 'doxify' script |
Description | A script which automatically improves code quality by generating documentation directly from code. |
Type Of Technology | Software |
Year Produced | 2014 |
Open Source License? | Yes |
Impact | n/a |
URL | http://www.cp2k.org |
Title | cp2k graphical interface tool |
Description | The software enables one to interface KCL software TETR (needed to create an input to CP2K, VASP or SIESTA density functional codes) and LEV00 (to work out their output) with CHIMERA graphical molecular visualisation software. |
Type Of Technology | Software |
Year Produced | 2017 |
Open Source License? | Yes |
Impact | The developed software allows one to improve enormously the experience with TETR and LEV00, simplifies working with these codes and hence working with mentioned DFT codes. |
URL | https://nms.kcl.ac.uk/lev.kantorovitch/codes/lev00/index.html |
Description | CP2K workshop 2014-2017 |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Type Of Presentation | keynote/invited speaker |
Geographic Reach | National |
Primary Audience | Professional Practitioners |
Results and Impact | Annual workshops [in London (2014), ??? (2015), ??? (2016), Lincoln (2017)] were organised in which people from all over the UK came. We gave a number of talks with an introduction to the CP2K code as well as a number of how to topics. We also listed examples of real applications. Developers of the code made overview presentations. We invited people to share their experiences with the code. Participants were also given a chance to express their views on the current version of the code and its possible future developments. People expressed interest in using the code and existing users have suggested a number of directions in which the code should be developed. |
Year(s) Of Engagement Activity | 2014,2015,2016,2017 |
URL | https://www.epcc.ed.ac.uk/content/cp2k-uk-workshop-2014 |