[gmx-developers] Gromacs and Namd workshop during SC15

Rossen Apostolov rossen at kth.se
Tue Oct 6 12:18:00 CEST 2015

Hi everyone,

MD news for those who will be at SC15 in Austin. This year year there 
will be also a workshop on molecular simulations with keynotes by Erik 
Lindahl (GROMACS) and Jim Phillips (NAMD). The discussions on MD 
development will be very interesting and highly recommended for those of 
you who could make it to the conference and send an abstract for 

Below is the full announcement with more info.


<-- 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 

                         November 20th, 2015
                             Austin, Texas

This workshop aims to bring together developers and users of molecular 
software, experts in high-performance computing, and researchers of 
numerical methods
and algorithms to discuss the challenge of creating and maintaining 
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.

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

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

Abstracts can be submitted at 

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 
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

More Information

Questions about submissions: sc15molsimsoftware (at) easychair.org
Any other questions about the workshop: aproeme (at) epcc (dot) ed.ac.uk

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