Gromacs – gromacs level education

The Tesla K80 dual-GPU accelerators are fully supported and optimized for in the latest development version of GROMACS. Thanks to NVIDIA working closely with us and listening to our feedback, the latest K80 cards contain a set of new features that are great for GROMACS. what is as level in education The number of registers has doubled and the much improved GPU boost is now controlled within GROMACS (for more details see Thanks to these advances, GROMACS on a single chip of the K80 runs as fast as on the Tesla K40 and on a full K80 board we can match the performance of two K40 GPUs!

• The IBM Power8-based Tesla GPU accelerated platform has preliminary support in the latest development code of GROMACS. This includes VSX SIMD, multi-threading, and GPU acceleration optimizations. The hybrid GROMACS code running on IBM Power8 + NVIDIA Tesla platforms already in this early development stage matches the performance of existing GPU-accelerated HPC platforms with high-end 14+ cores/CPU.

NVIDIA offers access to the latest and fastest accelerators – the Tesla ® K40 GPUs, which offer up to 40% more performance compared to the Tesla K20X. Take a free test-drive with GROMACS here:

We’ve been discussing for a while moving away from Bugzilla and start using Redmine for bugtrcking and project management. The latter offers a richer platform that we hope will be more helpful for our collaborative efforts. It is now available at, and the old bugzilla server has been shutdown.

We’ve migrated as much of the original bugzilla information as possible. average salary by education level User accounts, bug history, file attachments are all ported. There is still work to be done on organizing and setup so please send us your comments and recommendations.

Note: with redmine it is possible to host multiple (could be unrelated) projects and sub-projects on the same site. education level statistics At the moment project "Gromacs" is the top-level one that corresponds to what we had previously in bugzilla. "Bugs" are now referred to as "Issues". Here is a direct link: And you can browse the git repository directly too.

The last beta release of Gromacs is available for download. The AMBER FF have been validated and are production ready; the GPU code had a serious bug fixed; there is a new tool g_pme_error (it will be incorporated in g_tune_pme soon though). Most of the critical issues since the previous release have been resolved and we expect to have the final 4.5 within a week or so. There will be no more betas.

New beta release – gromacs-4.5-beta3. Many bugs have been fixed in this release, mainly double precision support with icc compilers, SSE2. Have a look at the release notes for more details. There are still some issues on Windows platofrms that will be resolved before the final release.

• Efficient Generalized-Born implicit solvent support including the Still/HCT/OBC-models to compute the Born radii, a novel way of tabulating the generalized Born-interaction formula for greater speed, and optimized SSE-routines for both cut-off and all-vs-all simulations.

• g_rdf was a little bit enhanced that structure factors can be calculated for any system, by supplying the necessary data via sfactor.dat. average salary based on education level Most of the common atomtypes are already contained, but everybody who needs more freedom can enhance the table

• Library support for "dynamic index groups" based on textual selections (experimental feature). See the tool g_select, the included template.c, or Doxygen documentation for information on how to write analysis tools using the library. Existing tools have not (yet) been converted.

• g_tune_pme: For a given number of processes or threads this tool systematically times mdrun with various numbers of PME-only nodes and determines which setting is fastest. It also checks whether performance can be enhanced by shifting load between the real and the reciprocal space part of the Ewald sum.

Gromacs-4.0.6 has been released, and a couple of hours later 4.0.7 since the first version tried to build 3DNow instructions by default on 64bit linux (don’t worry – there’s nothing wrong if you managed to build 4.0.6!) This is a maintenance version that fixes a number of minor bugs reported in bugzilla over the last couple of months.