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MaX newsletter n. 0    February 2017
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Welcome to the MaX newsletter


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 web portal for more information on MaX, its team and its flagship codes.
MaX User Portal ready

Six services are now up and running on the MaX User Portal: access to the latest code releases and documentation, basic and advanced help-desk assistance, consultancy and training in computational materials research. The portal offers a single point of access for MaX flagship codes: Quantum ESPRESSO, Siesta, Fleur, Yambo, and the AiiDA scientific workflow system.
Focus on MaX & Industry
Natural Food Colors simulated by Quantum Espresso
 
Ab-initio methods are used to discover natural replacements or artificial colourants for food-industry research. One of MaX industrial pilot studies combines classical and quantum approaches to design molecules with desired color and improved stability.
Focus on exascale enabling
New QE benchmarks on Marconi
 
The scalability of MaX flagship code Quantum Espresso (QE) has been studied on the new  Knights Landing (KNL) architecture of  MARCONI@Cineca by performing Car-Parrinello Molecular Dynamics simulation for a system of 256 water molecules. The results show progress towards green computing targets: increased performance with reduced power consumption.
[SIESTA Logo] Focus on flagship codes
SIESTA goes open source

 
SIESTA is now released under the GPL open-source license, a move that will result in a more flexible and dynamic development for the program: lower barriers for contributors, new developments more easily re-distributed. With this change, all the flagship codes in the MaX consortium are open-source.
MaX meeting
 
At the Max meeting, held in Trieste on Jan. 10-11, 2017, we analyzed recent advancements on MaX-codes performance, exascale evolution strategies, data and workflow synergies, and user/industry oriented services. Some additional focus topics in the program: emerging developments in HPC-HTC convergence, analytics, multiscale approaches, new models for spectroscopies, digital-quantum computing interfaces.

Events

  • Advanced computing of excited state properties in solid and nanostructures with Yambo, April 24-28, 2017. Location: CECAM, Lausanne, Switzerland.
  • All electron DFT with FLEUR - a Hands-on tutorial, May 8-12, 2017. Location: Forschungszentrum Juelich, Germany.
  • SIESTA school, May 23-27, 2017. Location:  Barcelona, Spain
  • Tutorial on high-throughput computations: general methods and applications using Aiida, May 29-31, 2017. Location: EPFL, Lausanne, Switzerland. 
  • Internat. Workshop on Synergy between quantum computing and HPC, August 22-24, 2017 Location : CECAM-ETHZ, Zurich, Switzerland
Past events.
MaX is a European Center of Excellence supported by the EU
through the H2020-EINFRA project GA 676598.
Copyright © MaX 2017, all rights reserved.
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MaX - Materials design at the Exascale · Via Campi 213/a · Modena, Mo 41125 · Italy

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