Gromacs

Versions 4.6.x

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    Release notes for 4.6

    New features
    • Native, hybrid CPU+GPU acceleration with Nvidia GPUs using CUDA, through the new Verlet non-bonded scheme.
    • New Verlet non-bonded scheme which, by default, uses exact cut-off's and a buffered pair-list.
    • New x86 SIMD non-bonded kernels for the usual cut-off scheme, called group scheme and the new verlet scheme, use x86 SIMD intrinsics (no more assembly code):
      • SSE2
      • SSE4.1
      • AVX-128-FMA (for AMD Bulldozer/Piledriver)
      • AVX-256 (for Intel Sandy/Ivy Bridge)
    • Hybrid MPI+OpenMP, or OpenMP-only, parallelization with the Verlet scheme or for PME only nodes.
    • Automated OpenMP thread count choice to use all available cores.
    • Automated locking of processes or threads to cores.
    • Automated load-balancing between non-bonded force and PME mesh tasks between GPU and CPU or between PP and PME processes, by shifting work from the mesh to the non-bonded calculation.
    • New, advanced free energy sampling techniques.
    Bugfixes

    No critical bugfixes. All important fixes are also present in 4.5.6 and documented there.

    Improvements
    Changes that might affect your results

    4.6-beta2 (2012-12-06)

    Bugfixes and improvements
    • re-enabled AdResS feature (only generic kernels for now);
    • improved OpenMP parallelization performance of non-bonded force calculation with Verlet scheme;
    • fixed segv in Verlet pair-search with trilinic domain-decomposition;
    • fixed incorrect virial with virtual sites and OpenMP;
    • fixed labelling of g_hbond plots;
    • fixed compilation issue with cmake 2.8.10 and GPU acceleration;
    • fixed issues with multi-sim runs and GPU-acceleration.

    4.6-beta1 (2012-11-30)

    First beta, yay! See the release notes above.

    Page last modified 11:09, 7 Dec 2012 by hess