[gmx-developers] GROMACS 4.6 error in file src/gromacs/analysisdata/analysisdata.cpp:45:0

Mark Abraham Mark.Abraham at anu.edu.au
Mon Aug 27 01:10:14 CEST 2012

On 24/08/2012 12:39 PM, Roland Schulz wrote:
> On Thu, Aug 23, 2012 at 7:33 PM, Thomas Evangelidis <tevang3 at gmail.com 
> <mailto:tevang3 at gmail.com>> wrote:
>     Hi Roland,
>     Many thanks for the swift reply. I am sorry, it's confusing with
>     all these instructions in the website and the INSTALL files...
>     This time I did:
>     git clone git://git.gromacs.org/gromacs.git
>     <http://git.gromacs.org/gromacs.git> gromacs-4.6
>     cd gromacs-4.6
>     git checkout --track -b release-4-6 origin/release-4-6
> if you want to get the new native gpu feature you need no special 
> cmake flags so
> cmake .
> should work. But I got confused when claiming you should get 
> release-4-6. Instead you need to get:
> git fetch https://gerrit.gromacs.org/gromacs refs/changes/84/1284/14 
> && git checkout FETCH_HEAD
> (for other download options see https://gerrit.gromacs.org/#/c/1284/)
> It will be in 4.6 but is not (quite) in it yet.
> As far as I know the OpenMM GPU option hasn't been updated for 4.6 and 
> thus for OpenMM you could as well use the 4.5 version.
> I never had problems with in-source build. Mark, why do you say 
> in-source build is not supported?

It might work right now, but in-source builds ask for trouble, provide 
no significant benefits, and use CMake in a way its authors do not 
recommend (which may lead to compatibility issues in the future). See 
various parts of 
http://www.cmake.org/Wiki/CMake_FAQ#Out-of-source_build_trees. IMO, the 
burden on developers to make sure in-source builds can clean themselves 
up properly is too high (i.e. non-zero) to be worth considering 
supporting in-source builds. It's also more efficient to be able to have 
a single distribution with pre-configured subdirectories (e.g. 
"build_cmake_mpi", "build_cmake_debug", "build_cmake_tools") so that you 
can quickly work on a new feature or get access to debug versions, etc. 
without having to make a new copy of the repo/distro, deal with 
versioning of CMake output (or of the source between repos), etc. Much 
of this was true with autotools, also.

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