[gmx-users] GROMACS 2016-beta2 released

Mark Abraham mark.j.abraham at gmail.com
Tue May 31 16:30:59 CEST 2016

Hi GROMACS users,

The second beta release of GROMACS 2016 is available! We are making this
available to you to get an early taste of how GROMACS 2016 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!

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.)
* the version numbering has changed to be the year of the release, plus (in
future) a patch number. GROMACS 2016 will be the initial release from this
branch, then GROMACS 2016.1 will have the set of bugs that have been fixed
in GROMACS 2016, etc.
* various improvements to simulation performance
* a new SIMD portability layer permitting us to accelerate various minor
kernels on the CPU, but also improved use of multi-threading - these will
also often improve runs that use accelerators through better load balancing
* improved GPU support (both OpenCL and CUDA), particularly for plain
cutoff LJ interactions (10-15% faster), plus other minor improvements
* OpenCL GPU support is now available with all combinations of MPI,
thread-MPI and GPU sharing (ie. the same as CUDA)
* SIMD acceleration for POWER8 and ARM64 CPUs
* enhancements to the pull code

Since the first beta, we've fixed one major issue with how we used our new
random number generator classes, and a collection of minor issues (new and
old). See the release notes for details.

Just so you know, a fair bit of the work done since 5.1 has been
re-organizational, rather than new features or faster performance. The SIMD
support for new kernels has let us run faster across the board with
moderate effort, but many of the payoffs are 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 5.1.2 (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 2016 release in June, 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
testsuite at the links below.

Code: ftp://ftp.gromacs.org/pub/gromacs/gromacs-2016-beta2.tar.gz
Documentation: http://manual.gromacs.org/documentation/2016-beta2/index.html
(includes install guide, user guide, reference manual)
Release Notes:
Test Suite:

Happy testing!


More information about the gromacs.org_gmx-users mailing list