SCHEDULE: NOV 15-20, 2015

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Producing High Performance and Sustainable Software for Molecular Simulation

SESSION: Producing High Performance and Sustainable Software for Molecular Simulation

EVENT TYPE: Workshops

EVENT TAG(S): Applications

TIME: 8:30AM - 12:00PM

Organizer(s):Arno Proeme, Lorna Smith, Mario Antonioletti, Neil Chue Hong, Weronika Filinger, Teresa Head-Gordon, Jay Ponder, Jonathan Essex

ROOM:Hilton 408

ABSTRACT:

Molecular simulation software continues to account for a large percentage of HPC resource utilisation by the scientific community. It has taken significant effort over the past decade to equip these codes with strategies to exploit the parallelism on offer and continue delivering cutting-edge discoveries. As we head towards exascale this workshop brings together developers and representatives of major molecular simulation software efforts as well as high-performance computing experts and researchers of relevant numerical methods and algorithms in order to identify key current and future performance bottlenecks and discuss the challenges faced in creating and maintaining sustainable high-performance molecular simulation software. The workshop will provide a forum for an exchange of ideas about how best to achieve high performance and what to aim for in the coming decade. It will also encourage discussion of software development practices that can support these goals as well as benchmarking, testing and performance comparisons.

More at: http://www.apes-soft.org/sc15

Chair/Organizer Details:

Arno Proeme - Edinburgh Parallel Computing Centre

Lorna Smith - Edinburgh Parallel Computing Centre

Mario Antonioletti - Edinburgh Parallel Computing Centre

Neil Chue Hong - Edinburgh Parallel Computing Centre

Weronika Filinger - Edinburgh Parallel Computing Centre

Teresa Head-Gordon - University of California, Berkeley

Jay Ponder - Washington University

Jonathan Essex - University of Southampton

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