MaX is a European Centre of Excellence for 'Materials Design at the Exascale'. This newsletter informs you on some of MaX activities: have a look at our website for more information on MaX, its team and its flagship codes Quantum ESPRESSO, Siesta, Yambo, Fleur and AiiDA.

Focus on MaX flagship codes
MaX prize for frontier HPC applications in materials research
MaX wishes to highlight frontier research, performed anywhere in the world, that is enabled by its flagship codes, Fleur, Quantum ESPRESSO, SIESTA and Yambo, and by its materials informatics platform, AiiDA. To this purpose, MaX is glad to announce the MaX Prize for Frontier Applications in Materials Research - 2017. Applications are particularly encouraged from industrial researchers, women scientists, young researchers and students. Applications reporting high-quality visualization results are also welcome. Depending on the quality of applications, more than one prize may be awarded. See more …

Focus on MaX flagship codes
A new feature for Siesta: including spin-orbit interaction
The MaX ICN2 team has recently implemented the calculation of the spin-orbit interaction in SIESTA. New protocols were tested to describe the interaction between magnetic and electric properties of materials. The new implemented capabilities, together with the flexibility of SIESTA, open new possibilities in the study of systems where the spin-orbit interaction is crucial, and in the computational design of new magneto-electric materials. Interesting results were already obtained e.g. in the case of energy-efficient magnetic actuation. The last version of SIESTA, including such developments, is available to download from the MaX user portal. See more ...

Focus on exascale enabling
New Fleur benchmark on the RWTH compute CLAIX cluster
The all-electron MaX flagship code, Fleur, has undergone a massive restructuring in order to keep pace with the rapid development of the hardware technology. The MaX team at Jülich FHZ implemented new distributed and shared memory paradigms: the code allows now the efficient simulation of large unit cells with several hundred to thousands of atoms. Scalability tests have been performed considering CuAg (256 atoms), GaAs (512 atoms) and TiO2 (995 atoms) bulk-like systems on the PWTH Cluster CLAIX (Intel Broadwell processors). See more ...

Max Users Portal services
Help Desk and Advanced Support services 
The MaX Users Portal delivers Help-Desk and Advanced Support services: both services are manned three-level support services. The higher service levels are guaranteed by MaX researchers, providing a direct contact between users and MaX-code developers. Requests are submitted by filling specific online forms in the MaX Users Portal. Through the Portal, users can also download the latest code releases, access code related forums and mailing lists and ask for training and consultancy. See more ...

Focus on MaX & co-design
Right-sizing new high-bandwidth memory for Quantum ESPRESSO
MaX supports the evolution of HPC architectures by enabling data and knowledge transfer between academic/industrial materials researchers and the hardware manufacturers. The MaX team at CINECA performs intense co-design activities as a guide for the future development of advanced hardware solutions. A recent example concerns the study of the KNL MCDRAM bandwidth memory utilization for massive simulations performed with the MaX flagship code Quantum ESPRESSO. See more ...

Focus on MaX & users
MaX flagship codes: a survey from the YRM
The Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility (ETSF) was held in Tarragona, Spain, on June 5-9, 2017. A survey conducted among the YRM participants concerning the use of ab-initio codes has underlined the importance of the MaX flagship codes for the ETSF community: more than the 65% of the participants have declared to use a MaX flagship code among Quantum ESRESSO, Siesta and Yambo.

MaX & HPC-Europa
HPC-Europa: transnational access research visit program is back 
HPC-Europa3 has launched a transnational visit program, allowing researchers at all levels (from postgraduate students to senior professors) to visit scientific groups for activities that concern the use of HPC facilities. The visitors will be funded for travel, accommodation and subsistence, and provided with adequate computing time. Visits can last between 3 weeks and 3 months. First deadline: 7 September 2017. HPC-Europa is now accepting applications. Visits to MaX teams are welcome! See link

Focus on MaX & meeting
Computational materials research: brain storming on future challenges
The directors and senior principal investigators of computational materials science centers worldwide have met from May 31st to June 2nd in Paris, together with representatives of major computational materials projects. The meeting, hosted by Giulia Galli at the University of Chicago Paris Center, discussed main challenges and future directions, as well as strategies and possible collaborations in the field of computational materials research, and agreed to work on a joint statement. MaX was present with E. Molinari, P. Ordejon, N. Marzari and T. Schulthess.  See Link