[gmx-users] GROMACS 4.6 release is ready!

Albert mailmd2011 at gmail.com
Mon Jan 21 09:12:09 CET 2013

How nice it is.



On 01/21/2013 09:09 AM, Mark Abraham wrote:
> Hi GROMACS users,
> The day is finally here - GROMACS 4.6 is out!
> As you've probably heard by now, there are lots of wonderful new
> performance features, including
> * a native GPU implementation layer - thanks to some heroic work from
> Szilard Pall and Berk Hess, with special thanks to Mark Berger & Duncan
> Poole from NVIDIA for their excellent advice and support
> * new implementation of Verlet kernels with guaranteed buffered
> interactions, with very good energy conservation
> * brand new classical nonbonded interaction kernels, supporting any of
> SSE2, SSE4.1, AMD's 128-bit AVX with FMA support, or Intel's 256-bit AVX
> SIMD acceleration, for 30-50% faster performance
> * use of OpenMP for better intra-node scaling
> * much improved automatic load balancing, including between direct-space
> and PME nodes
> * improvements to integration algorithms, including lots of new free energy
> options
> You can find the code, release notes, installation instructions and test
> suite at the links below.
> ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz
> http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.6.x
> http://www.gromacs.org/Documentation/Installation_Instructions
> http://gromacs.googlecode.com/files/regressiontests-4.6.tar.gz
> If you have downloaded a 4.6 tarball already, we encourage you to get the
> latest one - a last-minute bug fix forced us to change plans.
> PDF installation instructions, and an updated manual release will follow in
> the coming week.
> A 4.5.6 bug-fix release has been prepared, and all its fixes are present in
> 4.6. We're still preparing its release notes, and will announce the release
> shortly.
> For those of you using our git repository, please be advised that that
> last-minute bug fix required us to move the tag for the 4.6 release. Your
> repo will not change that for you automatically.
> Happy simulating!
> The GROMACS development team

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