[SIESTA-L] MaX Center of Excellence Newsletter


Dear SIESTA users,


I am forwarding the first issue of the newsletter of the MaX Center of 
Excellence for “Materials Design at the Exascale”.  SIESTA is one of the 
flagship codes of MaX, and therefore the newsletter may have interest for you.

Best regards,
Pablo Ordejón


----------------------------------------------------------------------------

Pablo Ordejon

Institut Català de Nanociència i Nanotecnologia
CSIC - Generalitat de Catalunya - UAB
www.icn2.cat<http://www.icn2.cat>

Severo Ochoa Center of Excellence

Postal Address:
Edificio ICN2
Campus de la U.A.B.
08193 Bellaterra, Barcelona (Spain)

Email: [email protected]<mailto:[email protected]>



Inicio del mensaje reenviado:

De: MaX centre <[email protected]<mailto:[email protected]>>
Asunto: MaX news
Fecha: 24 de febrero de 2017, 17:16:08 CET
Para: <[email protected]<mailto:[email protected]>>
Responder a: MaX centre <[email protected]<mailto:[email protected]>>

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<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=51f6ff7baf&e=cde49a39f3>
 for more information on MaX, its team 
<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=6c6b49496e&e=cde49a39f3>
 and its flagship 
codes<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=f83bb0289e&e=cde49a39f3>.




[https://gallery.mailchimp.com/f6d268e6623dd573c954ac5a4/images/8f9af33d-67a6-4411-a27d-be5398813484.png]MaX
 User Portal ready

Six services are now up and running on the MaX User 
Portal<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=3b2f056910&e=cde49a39f3>:
 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.




[https://gallery.mailchimp.com/f6d268e6623dd573c954ac5a4/images/16c91c6c-e908-45c6-be66-528331c3a8e2.png]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<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=ea1a1e80d1&e=cde49a39f3>
 combines classical and quantum approaches to design molecules with desired 
color and improved stability.




[https://gallery.mailchimp.com/f6d268e6623dd573c954ac5a4/images/213651e3-3646-4e01-87dc-f42f5355c8b7.png]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<http://max-centre.us15.list-manage1.com/track/click?u=f6d268e6623dd573c954ac5a4&id=1cdd10e7f3&e=cde49a39f3>
 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<http://max-centre.us15.list-manage1.com/track/click?u=f6d268e6623dd573c954ac5a4&id=a0dfa6241e&e=cde49a39f3>,
 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.




[https://gallery.mailchimp.com/f6d268e6623dd573c954ac5a4/images/c59d3ee9-034b-4695-a7e4-e066e9ddd369.png]MaX
 meeting

At the Max 
meeting<http://max-centre.us15.list-manage1.com/track/click?u=f6d268e6623dd573c954ac5a4&id=c7d0fc8921&e=cde49a39f3>,
 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<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=69f6b6e835&e=cde49a39f3>:
 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<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=cca8d306ad&e=cde49a39f3>,
 April 24-28, 2017. Location: CECAM, Lausanne, Switzerland.
  *   All electron DFT with 
FLEUR<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=3f6aaaa7d6&e=cde49a39f3>
 - a Hands-on tutorial, May 8-12, 2017. Location: Forschungszentrum Juelich, 
Germany.
  *   SIESTA 
school<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=1664c834c5&e=cde49a39f3>,
 May 23-27, 2017. Location:  Barcelona, Spain
  *   Tutorial on high-throughput computations: general methods and 
applications using 
<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=03886af64c&e=cde49a39f3>
 
Aiida<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=7ee876de8c&e=cde49a39f3>,
 May 29-31, 2017. Location: EPFL, Lausanne, Switzerland.
  *   Internat. Workshop on Synergy between quantum computing and 
HPC<http://max-centre.us15.list-manage1.com/track/click?u=f6d268e6623dd573c954ac5a4&id=327c998653&e=cde49a39f3>,
 August 22-24, 2017 Location : CECAM-ETHZ, Zurich, Switzerland

Past 
events.<http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=d581dfc136&e=cde49a39f3>


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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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