[gmx-users] New beta release: 4.5-beta3

Jussi Lehtola jussi.lehtola at helsinki.fi
Wed Aug 11 12:55:25 CEST 2010

On Tue, 10 Aug 2010 21:24:50 +0200
Rossen Apostolov <rossen.apostolov at cbr.su.se> wrote:

> New beta release of gromacs is available for testing: 
> ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz.
> Many bugs have been fixed in this release, mainly double precision 
> support with icc compilers, SSE2. Have a look at the release note on
> the website for more details. There are still some issues on Windows 
> platofrms that will be resolved before the final release.
> Please try it out and see if it works as expected! Hopefully there
> won't be many more betas :))

I can't compile using CMake - I get undefined references to GSL
functions when compiling do_dssp. -lgsl seems to be missing from the
linker line.

Another issue is that the CMake build scripts do not seem to honor
CFLAGS. The string "-fomit-frame-pointer -finline-functions
-funroll-all-loops  -O3 -DNDEBUG" is added to the end of the flags,
which causes a problem since the optimization settings are overruled.

Plus, I think there should be some kind of minimal readme for usage
with CMake.
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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