CP2K user meeting: overcoming the 'complexity hump'

Author: Iain Bethune
Posted: 18 Nov 2013 | 10:20

For the last five years, I've been involved in the development of the CP2K materials science code, mostly in terms of improving its performance and scalability and porting to new systems. During that time a great deal of new functionality has been added, as well as additional input file options, libraries and autotuning capability to enable maximum performance on any given architecture. However, these improvements have come at the cost of increased complexity - and CP2K already has a fearsome reputation among researchers for being very hard to use!

Overcoming this 'complexity hump' for users is one of the strands of the 'CP2K-UK' project, which started in September. We have already made improvements to the CP2K online manual and regression testing process, and we're working on better internal documentation of the code!

One of the major elements of the project was to hold a series of open meetings to bring together CP2K users and developers to share experiences and discuss how best to support the community. The first of these will be held at King's College London on Weds 29th January 2014. If you are already a seasoned CP2K user, or are just considering using the code, please register and come along to the meeting. I'm very pleased to say that we will have a keynote talk from Prof. Dr Joost VandeVondele, one of the main authors of the code from ETH Zurich, and will also be addressing the performance implications of the transition from HECToR to ARCHER.

To read more about the project, see my previous blog posts and an article in Issue 73 of EPCC News.

Image: Charge density difference induced by Co-Salen molecule interacting with NiO(100) surface, computing using CP2K. Reprinted with permission from A. Schwarz et al, J. Phys. Chem. C 2013 117 (2), 1105-1112. Copyright 2013 ACS

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Iain Bethune, EPCC