[gmx-users] GROMACS 2018 third beta release

[Mark Abraham]

Hi GROMACS users,

The third and final beta release of GROMACS 2018 is available! (We know
it's only 2017 right now, but by the time we make the real release it will
be almost 2018, so that seems like a good idea!) We'll issue a release
candidate shortly, and the final release very early in the new year, unless
any problems come to light.

We are making this available to you to get an early taste of how GROMACS
2018 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 "interesting" hardware or
compilers, because we can't test all of them!

We've fixed a number of minor issues that users and developers identified -
please do try out the new version to see if you agree that things have been
fixed where we think they have. No major issues have been identified, which
is very good news. See the release notes for details.

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
GROMACS.

What new things can you expect? (See the release notes for more details.)
* support for PME running on a GPU
* improvements for performance of the short-ranged scheme, particularly on
GPUs, through optimizing the pair-list handling
* support for the AWH adaptive biasing scheme
* new simulation quality checks on physical properties of the integrator
* CPU-side enhancements from adding some or better SIMD support to several
computations
* more reporting of conserved quantities for integrators

Just so you know, a fair bit of the work done since 2016 has been
re-organizational, rather than new features or faster performance.

There’s lots of other new things, and a few old things removed - please see
the link to the release notes. All the content of GROMACS 2016.4 (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 2018 release in time for the
New Year, 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
January 1.

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

Code: ftp://ftp.gromacs.org/pub/gromacs/gromacs-2018-beta3.tar.gz
Documentation: http://manual.gromacs.org/documentation/2018-beta3/index.html
(includes install guide, user guide, reference manual)
Release Notes:
http://manual.gromacs.org/documentation/2018-beta3/ReleaseNotes/index.html
Test Suite:
http://gerrit.gromacs.org/download/regressiontests-2018-beta3.tar.gz

Happy testing!

Mark Abraham
GROMACS development manager