[gmx-users] GROMACS 5.1 release candidate available

Mark Abraham mark.j.abraham at gmail.com
Mon Jul 6 22:04:50 CEST 2015

Hi GROMACS users,

The first release candidate of GROMACS 5.1 is now available! We are making
this available to you to get a near-final taste of how GROMACS 5.1 will
look and work, and most importantly to get feedback from you about how well
things work. While we try our hardest to keep the quality of GROMACS as
high as possible, we’re human, we overlook things while doing other things,
and we need your many pairs of eyes to help build a tool that we can all
use to do good science! We really need you to test your kinds of simulation
on your hardware, both for correctness and performance. This is
particularly important if you are using older hardware or compilers,
because we don’t test much on them.

Please do not use this version for doing science you plan to publish - it
needs more testing before it’s reliable enough for that. Similarly, please
don’t use this version as a base for a project that bundles or forks

What new things can you expect? (See the release notes for details)
* OpenCL support, thanks to the good folks at StreamComputing
* ever more advanced CUDA support, thanks to help from Nvidia
* improved multi-level heterogenous load balancing and default choices
* intermolecular bonded interactions (useful for ligand-binding
* no more symlinks from grompp to gmx grompp, etc. (as forecast in GROMACS
* new unified documentation, including new User Guide (see below)
* several improved analysis tools
* some minor improvements to simulation performance
* enhancements to the pull code

Still in the pipeline
* more documentation

The new documentation is aimed at bringing together all of our
documentation together with the source code, and making it easier to update
alongside the code, be in a common reStructuredText format, and deploy as a
coherent webpage that can match a single code version. There's definitely
rough edges, and we still need to bring more content in from the wiki. Any
help would be most welcome here. Which bits do you find most useful, or in
need of improvement? What’s hard to understand about the new organization?
How can we improve it?

Just so you know, a fair bit of the work done since 5.0 has been
re-organizational, rather than new features or faster performance. The
payoff is yet to come...

There’s lots of other new things, and old things removed - please see the
link to the release notes. All the content of GROMACS 5.0.5 (plus several
yet-to-be-released bug fixes) is present, apart from features that have
been removed.

If all goes to plan, we hope to ship the final 5.1 release in the next few
weeks, but that relies on people joining in and helping us test! We hope
you will consider making that contribution, so that we can continue to
deliver high-quality free simulation software that will be useful to you on
day 1.

You can find the code, manual, release notes, installation instructions and
test suite at the links below.

Code: see http://www.gromacs.org/Downloads
Documentation: http://manual.gromacs.org/documentation/5.1-rc1/index.html
(includes install guide, user guide, reference manual)
Release Notes:
Test Suite:

Happy testing!

Mark Abraham
GROMACS development manager

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