Birger Dittrich wrote:
Dear Gromacs users,
I have compiled gromacs 4.0.5 on a suse 10.3 x86-64 box
after having compiled and installed fftw-3.2.2 and encountered
no problems.
Now I would like to check whether the installation has
worked ok.
I downloaded the gmxtest test suite, unpacked it in the gromacs directory
and tried to run it after sourcing GMXRC. However, the test suite fails.
Don't bother - it's barely a useful test for GROMACS 4. I did some work
improving it a few months back
(http://lists.gromacs.org/pipermail/gmx-developers/2009-August/003586.html),
which is in the git version, but apparently there were too many
outstanding issues for anybody else to be interested in working towards
releasing a version that did work reliably for GROMACS 4. It's
unfortunate that there is all this documentation suggesting using it and
it doesn't work. :-(
The output I get is
(~/gromacs-4.0.5): grompp -h
:-) G R O M A C S (-:
Segmentation fault
Has anybody got a clue what I can try to
do to get the grompp running or how I can get more information
on the possible cause for the segfault?
This failure is not related to the test suite, of course. I'd guess you
have some problem with dynamic linking of libraries - they were present
in relevant library paths when you configured, and are not now.
Mark
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