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MAterials design at the eXascale

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Materials Simulation

The MAterials design at eXascale (MaX) centre of excellence aims to disenthrall the EU leadership in materials modelling, simulations, discovery and design. Materials are crucial to scientific and technological change and industrial competitiveness, as well as to tackle key societal challenges – from energy and environment, to health care, information and communications, industrial processes and manufacturing, safety and transportation.

The increasingly high accuracy and predictive power of computer simulations, combined with the progressively higher levels of computing and storage capacity of HPC technologies, nowadays enables a paradigm shift in materials design and discovery, in which more and more complex material behaviour will be addressed by easily accessible, interdisciplinary and easy-to-use computational experiments.

To drive this transition, MaX focuses on creating an ecosystem of capabilities, software applications and data workflows and analysis on HPC-oriented material simulations, designed for present and future HPC architectures. A major effort is on providing training and services for the broader HPC industrial and academic community.

Over the next decade HPC systems are expected to be capable of one exaflop (1018 operations per second) and to manage and analyse data sets up to one exabyte (1018 bytes). Imagine a future in which computer simulations are at least 1000 times faster and more workable: new materials, new ideas, new applications will be pushed ahead by an ever-increasing number of scientists, designers and entrepreneurs.

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