[gmx-users] First release candidate for GROMACS 5.0 is available

[Mark Abraham]

Hi GROMACS users,


The first release candidate for GROMACS 5.0 is available! We are making
this available to you to get an early taste of how GROMACS 5.0 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'd love it if you could try this new version of
GROMACS out on the kinds of work that you do, and let us know what you
think - good and bad! We've had some bug reports already, and will look at
those we have not yet addressed. Please do not use this version for doing
science you plan to publish - it needs more testing before it's reliable
enough for that. However, the code base is now considered stable, and there
will be no major changes from here.


What new things can you expect? The things I mentioned here
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2014-January/086903.html

still apply - so a C++98 compiler and CMake of at least version 2.8.8. For
GPU-accelerated simulations, CUDA 4.0 is now required. We have:

* greatly enhanced support for GPUs, the Verlet scheme generally, and
Lennard-Jones PME, which permits us to schedule the removal of the group
cut-off scheme next year

* support for Intel AVX2 SIMD (ie. Haswell and future processors)

* support for Intel Xeon Phi (but only in native mode)

* added a stateless random-number generator

* support for special interactions for coarse-graining with Martini force
fields

* support for Interactive Molecular Dynamics (IMD)

* removed support for particle decomposition (a few implementations needed
PD to work in parallel; as far as we can tell, OpenMP-based parallelism
within a single node will continue to work in those cases until someone
contributes the time to make those implementations work with DD)

* lots of internal cleaning of the house

* various bug fixes


Please see the link to the release notes below for more details. All the
content of GROMACS 4.6.5 (and that planned for 4.6.6) is present, apart
from features that have been removed.


We're still a few weeks from a final release, after we fix some bugs we
know about, all of us do some more performance testing, and work on the
documentation. We hope you will consider making some contribution here, so
that we can continue to deliver high-quality free simulation software.


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


ftp://ftp.gromacs.org/pub/gromacs/gromacs-5.0-rc1.tar.gz

ftp://ftp.gromacs.org/pub/manual/manual-5.0-rc1.pdf

http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_5.0.x#Release_notes_for_5.0-rc1

http://www.gromacs.org/Documentation/Installation_Instructions_for_5.0

http://gerrit.gromacs.org/download/regressiontests-5.0-rc1.tar.gz


Happy testing!


Mark

GROMACS development manager