CP2K – Scalable Atomistic Simulation for the PRACE Community

Abstract

This report describes the work undertaken under PRACE-1IP to support the European scientific communities who make use of CP2K in their research. This was done in two ways – firstly, by improving the performance of the code for a wide range of usage scenarios. The updated code was then tested and installed on the PRACE CURIE supercomputer. We believe this approach both supports existing user communities by delivering better application performance, and demonstrates to potential users the benefits of using optimized and scalable software like CP2K on the PRACE infrastructure.