CP2K on the road to exascale

TL;DR

This paper discusses the development of CP2K, a versatile atomistic simulation software, focusing on its scalability, novel low-precision hardware utilization, and approaches to achieve exascale computing capabilities.

Contribution

It introduces new methods for leveraging low-precision hardware and combines submatrix techniques with approximate computing to prepare for exascale simulations.

Findings

Enhanced parallelization strategies for CP2K.

Integration of low-precision hardware approaches.

Potential for exascale-level atomistic simulations.

Abstract

The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the second-generation Car-Parrinello method. After outlining current and near-term development efforts with regards to massively parallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches on how we plan to take full advantage of future low-precision hardware architectures are introduced. Our focus here is on combining our submatrix method with the approximate computing paradigm to address the immanent exascale era.