[gmx-users] Please test the new Gromacs-4.5!

Rossen Apostolov rossen.apostolov at cbr.su.se
Thu Sep 2 12:37:01 CEST 2010


Some CMake specific files were missing from the distributed tarball and 
were breaking the build system.  I've made a new release, 4.5.1, that 
has a working CMake support. Nothing has changed for autoconf users.


On 9/2/10 10:51 AM, Rossen Apostolov wrote:
>  Dear users,
> Gromacs-4.5 is finally out and although all major and critical bugs 
> have been cleared, we are aware that there are probably many small 
> issues still left.
> We would like to ask all users to go ahead and *heavy* test run the 
> code. For example,
>     * compile on different platforms with different compilers
>     * use different MPI and math libraries
>     * use exclusively the CMake build system. Autoconf **will be
>       removed** after this release!
>     * try all new features
>           o Amber and Charmm forcefields
>           o simulated nucleic acids
>           o implicit solvent simulations
>           o Velocity-Verlet integrators, MTTK pressure control and
>             Nose-Hoover chains
>           o Free energy calculations and g_bar
>     * errors/inconsistencies/typos in the documentation
> If you find any kind of reproducible problems, even minor ones, please 
> file a *bugzilla report *! We will clear them out as soon as possible. 
> If there is no report, we'll assume there is no bug :)
> This test run will be important for distribution package maintainers - 
> let us know if you have issues specific to your systems.
> And one more thing - there is a deadline :) We'll try to fix all 
> reports that are filed in *the next two weeks* (i.e by *Sept. 15*)! 
> After that priority will be given to development work on major code 
> restructuring towards 5.0.
> We're awaiting your reports!

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