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

Rossen Apostolov rossen.apostolov at cbr.su.se
Thu Sep 2 10:51:02 CEST 2010

  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!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100902/03693306/attachment.html>

More information about the gromacs.org_gmx-users mailing list