SC'15 Workshop: Producing High-Performance and Sustainable Software for Molecular Simulation

17 September 2015

SC'15, Austin, Texas: November 20, 2015,

EPCC is organising this workshop to bring together developers and users of molecular simulation software, experts in high-performance computing, and researchers of numerical methods and algorithms to discuss the challenge of creating and maintaining high-performance sustainable software for molecular simulation.

Invited speakers

  • Prof. Erik Lindahl (GROMACS, KTH Royal Institute of Technology and Stockholm University)
  • James Phillips (Senior Research Programmer and NAMD Lead Developer, University of Illinois at Urbana-Champaign)

Abstracts invited

Abstracts are sought outlining proposed contributions (2-4 pages) to an open access workshop report/positional paper documenting state-of-the-art developments, current bottlenecks, anticipated challenges, and priorities for future research and funding for molecular simulation software. Three of the accepted abstracts will be selected to give short talks at the workshop. The resulting joint paper will be made available online for free in an institutional repository in citable form with a unique and persistent location identifier.

Deadline for abstract submission is October 5th (8:00 GMT). Authors will be notified on October 12th.

Abstracts can be submitted at https://easychair.org/conferences/?conf=sc15molsimsoftware 

We are especially seeking the following kinds of contributions:

  • Hot topics: recent work with (potential for) high impact on performance and/or sustainability of molecular simulation software (eg algorithms, forcefield models, parallelisation schemes and use of programming models, software development practices, exploiting new hardware).
     
  • Case studies: perspectives on achieving performance and / or sustainability based on experience in particular application areas, software development initiatives, etc. (e.g. interplay between optimisation and portability, analysis of goals and challenges, routes and barriers to success - technical, funding).

Suggested topics:

  • Accelerators and heterogenous computing
  • Algorithms
  • Benchmarking and performance comparisons
  • Computational models
  • Data formats and interoperability of packages
  • Libraries and APIs
  • Numerical methods
  • Parallelisation strategies and load balancing
  • Portability
  • Software development practices and collaborative models
  • Testing
  • Workflows

More information

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October 2017
 

Contact

Tracy Peet
+44 (0) 131 650 5362
t.peet@epcc.ed.ac.uk

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