Re: [gmx-users] GROMACS 2018 second beta

[Ali Ahmed]

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

On Mon, Dec 11, 2017 at 8:54 PM, Mark Abraham 
wrote:

> 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
> 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-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
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
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[gmx-users] GROMACS 2018 second beta

[Mark Abraham]

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
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-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
-- 
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.