The overall goal of the third phase of MAX is to enable the European materials simulation community to deal with massively parallel heterogeneous computing systems, and to tackle scientific challenges thus far deemed to be forbidding. After the first two MaX phases –focused on porting, maintaining, and scaling up complex state-of-the-art computer codes to multiple heterogeneous architectures– we will take previous achievements to the exascale level. We will turn flagship codes into lighthouse applications running on thousands of accelerated nodes, and will enable them to work cooperatively within tightly bound exascale workflows. In this process, we will deploy co-design actions contributing to the evolution of a strong European technology and ecosystem. Below are the main objectives and results of year 1.
Objective I. Lighthouse applications
Selected community codes for quantum materials modelling, largely adopted by a broad body of end users and already working on pre-exascale systems, will be turned into lighthouse applications, ready to run on new HPC exascale platforms, while further developing their scientific capabilities.
Objective II. Exascale workflows and data
The evaluation of complex materials properties will be encoded in exascale-oriented workflows, allowing lighthouse applications to be driven automatically and orchestrated to exploit exascale capabilities, deliver resilience and fault tolerance, and ensure the dissemination of the entire simulation protocol, results, and data.
Objective III. Addressing technical challenge
The technical challenges faced by the flagship codes at exascale are identified and addressed, to provide technology insight and solutions to the code developers. This will start from the analysis of performance to discover the bottlenecks and the direction for optimisation at scale. We will leverage on the exploitation of innovative features of programming models to help maximising the performance of novel architectures (from data vectorisation to the removal of communication synchronisation).
Objective IV. Co-design and technology exploitation
HW and SW innovations are monitored and included in the MAX co-design cycle, while optimising the exploitation of heterogeneous architectures, and delivering a set of validated co-design vehicles and best practices to be shared with other HPC stakeholders. MaX co-design acts at different levels (chip, node, system) targeting HW relevant for the development of EuroHPC exascale machines. In addition to optimal performance, we will explore techniques to reduce energy to solution. The energy efficiency will be tackled from the hardware side, by deploying the codes on cutting edge processors and accelerators, and from the software side by using European energy aware runtime systems.
