[gmx-users] problems with testing a new gromacs installation (myfirst) for correctness

[Johnny Lu]

Hi. did you try to download the regression tests manually? I don't know if
the problem that I encountered was the same one:

http://comments.gmane.org/gmane.science.biology.gromacs.user/71882

I had to turn regression test download off in addition to setting path to
regression test.



On Sat, Nov 1, 2014 at 12:45 PM, infoseca <info at seca-tech.de> wrote:

> hello
>
> my name is hans, i am a master student in biophysics at the lmu munich.
>
> first thanks a lot to all spending time to engage with my problem.
>
> my machine is configured as follows.
> processor intel i5 2450M 2,5 Ghz
> OS windows 7 64 bit
> linux emulation with cygwin x86_64 version 1.7.32
> gromacs version is 5.0.2
> i installed cygwin with the following packages beside the defaults. devel
> (gdn, gdb, make, cmake, gcc 4.9.0.1), shels(tcsh), editors (vi),
> lib(libxml2-devel 2.9.2.1, libboost,libgcc1 4.9.0.1)
> i have uninstalled the default fftw3 package from cygwin as recommended in
> the gromacs instruction.
> i unpacked gromacs in my default cygwin user folder = /home/gl/
> the configuration and compiling shell script i used was
>
> cd gromacs-5.0.2
> mkdir build
> cd build
> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_EXTERNAL_BLAS=OFF
> -DGMX_EXTERNAL_LAPACK=OFF -DGMX_SIMD=SSE2 -DREGRESSIONTEST_DOWNLOAD=ON
> make
> make check
>
> i tried it several times with different cmake options with and without
> DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF,
> with and without -DGMX_BUILD_OWN_FFTW=ON (if i did without this option i
> install the newest fftw3 version (3.0.2) before.
> but the result was always the same
> the configuration and the compilation works without any warning.
> but the testing provides a lot of errors and always the same result
> as shown in the test logs.  i attached them to this email.
> i hope someone can help me.
>
> thanks and best regards
>
> hans
>
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