[gmx-users] GROMACS 4.6 release is ready!

Davide Mercadante dmer018 at aucklanduni.ac.nz
Mon Jan 21 12:20:54 CET 2013

That is really great..Thanks for all the work on this!


On 21/01/13 9:09 AM, "Mark Abraham" <mark.j.abraham at gmail.com> 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
>You can find the code, release notes, installation instructions and test
>suite at the links below.
>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
>the coming week.
>A 4.5.6 bug-fix release has been prepared, and all its fixes are present
>4.6. We're still preparing its release notes, and will announce the
>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
>gmx-users mailing list    gmx-users at gromacs.org
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