From: Arno Proeme (
Date: Mon Oct 05 2015 - 19:33:18 CDT

<-- Abstract submission deadline extended to Friday October 9th (13:00 CDT / 19:00 BST) -->

This year's SC15 International Conference for High Performance Computing,
Networking, Storage and Analysis features the following Workshop:

Producing High-Performance and Sustainable Software for Molecular Simulation

    November 20th, 2015
      Austin, Texas

This workshop aims 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

o Prof. Erik Lindahl (GROMACS)
KTH Royal Institute of Technology and Stockholm University

o James Phillips (Senior Research Programmer and NAMD Lead Developer)
University of Illinois at Urbana-Champaign

Call for Abstracts
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.

We are especially seeking the following kinds of contributions:

o Hot topics: recent work with (potential for) high impact on performance and / or
sustainability of molecular simulation software (e.g. algorithms, forcefield models,
parallelisation schemes and use of programming models, software development
practices, exploiting new hardware).

o 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
Benchmarking and performance comparisons
Computational models
Data formats and interoperability of packages
Libraries and APIs
Numerical methods
Parallelisation strategies and load balancing
Software development practices and collaborative models

The deadline for abstract submission is Friday October 9th (13:00 CDT / 19:00 BST)

Abstracts can be submitted at

Authors will be notified Wednesday October 14th to allow SC15 early registration fee
to be obtained by registering on or before October 15th at

More Information

Questions about submissions: sc15molsimsoftware (at)
Any other questions about the workshop: aproeme (at) epcc (dot)

The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.