CP2K training ramps up

Author: Iain Bethune
Posted: 5 Sep 2014 | 19:50

I spent a couple of days last week at Imperial College's Department of Chemistry running a 2-day training course on CP2K. The course was hosted by NSCCS - the National Service for Computational Chemistry Software, and ARCHER - the National HPC Service we manage here in Edinburgh.

I've blogged before about the CP2K-UK project, a direct result of EPSRC's recognition of the growing community of CP2K users in the UK. Currently around £25,000 worth of CPU time is used per month on ARCHER for CP2K calculations, so it is important that users have access to the latest information on how to make the best use of the code.

We had over 40 participants from as far away as Texas, ranging from junior PhD students to professors, who were able to learn from a variety of CP2K expert users and developers including Dr. Marcella Iannuzzi from the University of Zurich, and Drs Ben Slater and Matt Watkins from UCL.  

The two-day programme was packed with lectures ranging from basic ab-initio Molecular Dynamics calculations, through to talks showcasing the application of CP2K to cutting-edge problems in the structure of ice as well as the physics of semiconductor defects.

Each afternoon we had several hours of lab sessions, where participants could learn at their own pace, some running CP2K calculations for the first time, and others picking the brains of the demonstrators on how to use particular features of the code for their own problems. On the second day we were able to run parallel jobs on ARCHER and many people tried out the service for the first time.

The partnership between ARCHER and NSCCS worked really well, as we were able to showcase the whole spectrum of computational resources, from lab-scale PCs, through the mid-range NSCCS Slater machine to ARCHER. As a result several people planned to try out the NSCCS service, and several NSCCS users will apply for ARCHER instant access to get access to greater compute resources.  

All the lecture slides and practical exercises are available on the ARCHER website.

Future courses

We hope to be able to offer similar courses in the future - if you would like to be notified, please let me know and I'll make sure you get an email when the dates are published.

The image shows the electronic structure around a defect in a transistor modelled using CP2K, and is taken from Dr Matt Watkin's talk.