[gmx-developers] Re: In preparation for 4.5.5 and 4.6 releases

[Igor Leontyev]

> Hi,
>
> We are preparing for a new maintenance release 4.5.5. It will fix
> critical open issues with previous releases, so please file your reports
> in redmine.gromacs.org by the end of June.

If it's not too late I would like to mention couple cosmetic issues:

1) Printing out of node loading for Particle Decomposition is 
malfunctioning.  Output of bonded interaction distribution is suppressed if 
master node is not loaded by that type of interaction though other nodes can 
be loaded. For fix replace the lines in "pr_idef_division" subroutine as 
follows:

/*   BUG: the division is not printed if nr = 0 on master
    if (idef->il[ftype].nr > 0) {
      nr  = idef->il[ftype].nr;
*/
    if (multinr[ftype][nnodes-1] > 0) {


2) For single precision simulations mdrun (4.5.4) prints out "Testing x86_64 
SSE2 support" instead of "x86_64 SSE" as it use to be in  gmx 4.0.7.


>
> After the 4.5.5 release, the stable branch will be frozen for bugfixes
> only, and new functionality will be added to a new release-4-6-patches
> branch, a fork of release-4-5-patches right after 4.5.5.
>
> Currently the plan is to have in 4.6:
>
>    * faster native GPU implementation supporting most of current
>      Gromacs features
>    * collective I/O
>    * lambda dynamics and other free energy extensions
>    * AdResS (http://www.mpip-mainz.mpg.de/~poma/multiscale/adress.php)
>    * advanced rotational pulling
>    * file history
>    * several new tools
>    * autoconf removed - support for building only with CMake
>
> Code from contributors will be considered for inclusion also but it's
> necessary that
>
>    * comes with support for the code in future releases, e.g. port it
>      to the completely new C++ structure in the 5.0 release and
>      maintain it after
>    * builds against 4.5.5
>    * produces scientifically reliable results
>    * works in parallel and doesn't affect the performance
>    * comes with regression test sets for the new features
>    * has the necessary documentation for usage
>
> After 4.5.5 bug fixes need to be applied as:
>
>    * bugs in 4.5.5:
>          o fix in 4.5.5 -> fix in 4.6 -> fix in master
>    * bugs in the new features introduced in 4.6:
>          o   fix in 4.6   -> fix in master
>
>
> The plan is to have 4.5.5 around end of July, and 4.6-gamma a month later.
>
> Rossen