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

Rossen Apostolov rossen.apostolov at cbr.su.se
Thu Sep 2 11:38:09 CEST 2010

  Hi Tsjerk,

Are you sure you actually checked out or updated the release-4-5-patches 
branch? It works for me.


On 9/2/10 11:17 AM, Tsjerk Wassenaar wrote:
> Hi Rossen e.a.,
> Great work! Thanks.
> I pulled the GIT version today, expecting that release-4-5-patches
> would now be the final 4.5, but it still welcomes me
>                            :-)  VERSION 4.5-beta4  (-:
> Probably I still miss out on the GIT stuff :) Can you enlighten me?
> Cheers,
> Tsjerk
> On Thu, Sep 2, 2010 at 10:51 AM, Rossen Apostolov
> <rossen.apostolov at cbr.su.se>  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
>> Amber and Charmm forcefields
>> simulated nucleic acids
>> implicit solvent simulations
>> Velocity-Verlet integrators, MTTK pressure control and Nose-Hoover chains
>> 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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