Wednesday, 18 October 2023
MaX project partners gather in Barcelona to discuss coding towards exascale computing
The Catalan Institute of Nanoscience and Nanotechnology (ICN2) hosted the second project meeting of the MaX Centre of Excellence-phase 3, which is dedicated to the development and adaptation of software for materials science simulations to a new paradigm of fast computing.
The MaX Centre of Excellence project recently held a significant internal meeting –the second since the third phase of the project started in January 2023— at Casa de Convalescencia (UAB) in Barcelona. It was hosted and co-organised by the ICN2, which is one of the partners of the project. The Theory and Simulation Group, headed by Prof. Pablo Ordejón, leads the participation of ICN2 in the project, while our Marketing, Communication & Fundraising Department is responsible for the Communication and Dissemination work package.
Over the course of two immersive days, participants engaged in dynamic discussions, exchanged innovative ideas, and crafted strategic plans. In fact, the purpose of this gathering extended beyond a mere reporting of actions done in the past term within the various work packages. Instead, it aimed to discuss plans for the immediate future, address challenges and needs, and foster a deeper sense of participation and collaboration among attendees. The event was open to all MaX project members, emphasizing inclusiveness with a warm welcome to students, postdocs and young professionals.
The meeting was organised in six thematic sessions, each of which addressed critical aspects of the project scope. After a welcome address by the project leader, Prof. Elisa Molinari, and by Dr Andrea Ferretti (member of the management team), representatives of each team developing one of the five MaX flagship codes (Quantum Espresso, Siesta, Fleur, BigDFT and Yambo) presented the current status and future plans for these. Workflow optimisation and the management of large data sets in the context of exascale computing were then discussed, followed by a debate on codesign and the optimal integration of hardware and software, with solutions to improve computational performance while minimising energy consumption.
The second day of the meeting focused mainly on training, communication, and management. Lessons learnt from previous training events were discussed, with the aim of improving the activities planned for the future. An update on the communication plan and requirements for future initiatives followed, accompanied by a lively exchange of views on strategies to engage both stakeholders and the user community. In another session, various technical challenges were discussed, including the benchmarking of MaX codes and their deployment on EuroHPC machines. The final segment was devoted to some management procedures and reporting issues.
A General Assembly was also held at the end of the second day of the meeting, where priorities, urgent needs and future initiatives were outlined and discussed. Moment-by-moment coverage of the event with photos was provided on the X profile of MaX.
About MaX CeO
The MaX Centre of Excellence, officially known as MAterials design at the eXascale, is a European initiative that facilitates materials modeling, simulations, discovery, and design at the forefront of High Performance Computing (HPC), High Throughput Computing (HTC), and data analytics technologies. MaX brings together scientists, computer designers, and entrepreneurs in a collaborative effort to accelerate scientific discovery, enabling the development of superior materials and innovative applications in a more efficient and expedited manner.
One of the central goals of the MaX project is to adapt accurate scientific codes for use on computing systems that are 1000 times faster, operationally superior, and eco-sustainable. By harnessing the potential of cutting-edge technologies, MaX is paving the way for groundbreaking advancements in materials science, ushering in a new era of innovation and scientific discovery.