CP2K-UK: One year on

Author: Iain Bethune
Posted: 5 Mar 2015 | 09:36

CP2K LogoEarlier this month we held the second annual CP2K User Group Meeting at King's College London, in the shadow of London's iconic 'Shard'.  The meeting was even more popular than last year's, with around 60 people coming along to learn about the latest new features available in CP2K, and to hear from a wide range of existing users what they are doing with the code.  

We were very fortunate this year to have two keynote speakers; firstly Prof. Daan Frenkel from Cambridge, who gave a very interesting insight into how DNA strands can be engineered to self-assemble into specific nano-structures, including letters, numbers and shapes - a great inspiration for where the field of materials modelling and design is headed! 

Secondly, Prof. Jürg Hutter from the University of Zürich gave a comprehensive overview of CP2K including a little of its history and a look at what is being planned for the future. Among other things, we learned that one of the postdocs who worked on the Molecular Dynamics code that eventually became part of CP2K is now an FBI field agent, so who knows where experience in atomistic simulation might lead! 

We also had several practically-focussed 'How-To' sessions on various aspects of CP2K usage, as well as a round of contributed 'lightning talks', allowing participants at the meeting to make connections with others who were working in similar areas or using similar approaches. 

Feedback on the event was generally very positive (with the exception of the lack of heating in the venue - sorry!), with the opportunity to connect with fellow CP2K users and developers being seen as particularly important. Thanks to everyone who came along, gave talks, and made the meeting a great success. I hope to see many of you (and more) again next year!

Slides from most of the talks are now available on the event webpage.

CP2K-UK Project Update

The second annual user meeting is something of a milestone for the CP2K-UK project, so now seems like a good time to look back on some of the things we've done during the last year.

On the training front, we ran three days of CP2K training (thanks to support from ARCHER, NSCCS and the Thomas Young Centre), which proved very popular. This year we don't have any events planned for the UK, but will be contributing to the CECAM CP2K tutorial in September/August, which will be a great opportunity to get in-depth experience with CP2K and expert help.

We have also been able to work with individual user groups including the Macgregor group at Heriot-Watt, which has been using CP2K to further its study of sigma-alkanes (see image below), and successfully applied for a large amount of ARCHER CPU time to carry out its calculations. 

Computed unit cell of [Rh(Cy2P(CH2)2PCy2)(h2,h2–C7H12)][BArF4]

 

Figure: Computed unit cell of [Rh(Cy2P(CH2)2PCy2)(h2,h2–C7H12)][BArF4], highlighting one [Rh(Cy2P(CH2)2PCy2)(h2,h2–C7H12)]+ cation [Rh in teal] and its relation to one of the [BArF4]- anions [B in pink, ArF = -3,5-C6H3(CF3)2]. Image courtesy Prof. Stuart Macgregor

To improve the 'developability' of CP2K we have been working on several mini-projects:

- We now have a script which automatically generates code-level documentation using Doxygen, which is turned into web pages so the whole of the CP2K code can be browsed online, and stops existing comments becoming outdated or lost during refactoring.  

- We have improved the regression test coverage of CP2K, with MPI parallel and threaded builds using the Intel compiler and MKL Math Library now tested after every code change. As a result we are confident we can achieve bug-free execution in an Intel environment.

Lianheng Tong at King's College has been working on new developments in CP2K, including a method for defining 'thermal regions' using Langevin Dynamics, and recently a new implementation of the 'Filtered basis method', which will speed up CP2K calculations which do not use the Orbital Transformation method (OT), for example metallic systems.

- We have also, thanks to contributions from CP2K users at Queen's University Belfast, just added an interface to the popular PLUMED 2.0 package for metadynamics calculations. All of these features are available in the SVN trunk version of CP2K.

- Finally, with the availability of support from the CP2K-UK project, we have been able to get funding for a short development project via the ARCHER eCSE scheme, to update and extend the Time-Dependent Density Functional Theory (TDDFT) parts of CP2K, which should start later this year. We hope to be able to spin-off further development projects under the aegis of CP2K-UK in the near future.

Get involved!

Looking back, it's been a great (and busy!) year, and the positive feedback from the community has really validated the need for the project in the first place.

We do rely on the CP2K community to get involved and drive the project in the direction that best supports your research, so if you want to find out more about CP2K - either as a user, developer, or are just interested - please get in touch!