CP2K - Sparse Linear Algebra on 1000s of cores

Abstract

CP2K is a freely available atomistic and molecular simulation code, able to study of a wide range of molecular and bulk materials with methods including classical potentials, density functional theory (DFT), Hartree-Fock and post-HF methods. Following two earlier dCSE projects, we report here on an additional 6 months of work to optimisise the DBCSR sparse matrix multiplication library embedded within CP2K. Efficient and scalable sparse matrix operations are shown to benefit existing users of the code by reducing time to solution for typical simulations, and has enabled development of new algorithms including for the fully linear scaling DFT based on density matrix iterations.