1st Annual CP2K UK users' meeting

Author: Iain Bethune
Posted: 6 Feb 2014 | 09:50

Last week we held the first in a series of annual meetings for the CP2K user community at the University of London Garden Halls.

I blogged about it in the run-up to the meeting, but as with any first until you're there you don't know quite what to expect. I was very pleased to see over 50 attendees on the day, ranging from new PhD students to professors, and expert CP2K users to complete novices.

From those I spoke to, the programme of talks was very well received, particularly the keynote from Prof. Joost VandeVondele highlighting the latest new features of the code: linear-scaling DFT scaling to million-atom systems, and the implementation of efficient condensed-phase MP2, RPA and double-hybrid approaches to electron correlation.

I shared some of our plans to improve the usability of CP2K, improvements to the website, and future development ideas. Fiona Reid showed a comprehensive set of benchmark data comparing the performance of CP2K on HECToR and ARCHER for a range of calculations.  A number of researchers also presented some of their recent work using CP2K - hoping to inspire others by showing what is possible! Slides from these talks are now available online.  

From a number of conversations I had with people on the day, and the feedback we received after the event, it seems that there is a lot of demand for further in-depth training on CP2K, and we are now looking at several options for running CP2K training days during 2014. It was also great to be able to help out a number of people one-to-one with specific problems using CP2K as well as with building the code.  

Overall, the day was a great kick-off for the CP2K-UK project, and I'm already looking forward to next year!

Image: Comparison of practical system sizes using traditional O(n3) DFT, and the CP2K linear-scaling DFT (from Joost VandeVondele)

Author

Iain Bethune, EPCC