Computational chemistry is a popular technique for predicting the properties of new materials using computer simulation.
However, such computations are very expensive when a full quantum mechanical treatment is required. So, EPCC has teamed up with researchers at University College London and the University of Zurich to develop CP2K - a popular computational chemistry package - to achieve better performance on modern HPC systems.
Over the last 4 years, EPCC has contributed modifications to the code which have improved performance by around 30% for a representative benchmark. A novel load balancing scheme has been implemented which gives a speedup of over 300% for inhomogeneous systems such as clusters of atoms and interfaces.