Scalability Improvements for DFT Codes due to the Implementation of the 2D Domain Decomposition Algorithm

Massimiliano Guarrasi (Cineca), Sandro Frigio (University of Camerino), Andrew Emerson (Cineca) and Giovanni Erbacci (Cineca)

 

In this paper we will present part of the work carried out by CINECA in the framework of the PRACE-2IP project aimed to study the effect on performance due to the implementation of a 2D Domain Decomposition algorithm in DFT codes that use standard 1D (or slab) Parallel Domain Decomposition. The performance of this new algorithm are tested on two example applications: Quantum Espresso, a popular code used in materials science, and , the CFD code BlowupNS.

 

In the first part of this paper we will present the codes that we use. In the last part of this paper we will show the increase of performance obtained using this new algorithm.

 

Read more: PRACE whitepaper