[gmx-users] GROMACS 2018 second beta

Ali Ahmed aa5635737 at gmail.com
Mon Dec 18 15:19:07 CET 2017

Dear Mark,
Thank you for all of your efforts.
I wish you added an option for applying external magnetic field in this

On Mon, Dec 11, 2017 at 8:54 PM, Mark Abraham <mark.j.abraham at gmail.com>

> Hi GROMACS users,
> The second 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 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
> 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-beta2.tar.gz
> Documentation: http://manual.gromacs.org/documentation/2018-beta2/
> index.html
> (includes install guide, user guide, reference manual)
> Release Notes:
> http://manual.gromacs.org/documentation/2018-beta2/ReleaseNotes/index.html
> Test Suite:
> http://gerrit.gromacs.org/download/regressiontests-2018-beta2.tar.gz
> Happy testing!
> Mark Abraham
> GROMACS Development Manager
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