[gmx-users] problems with testing a new gromacs installation (my first) for correctness
info at seca-tech.de
Sat Nov 1 16:24:34 CET 2014
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 18.104.22.168), shels(tcsh), editors (vi), lib(libxml2-devel 22.214.171.124, libboost,libgcc1 126.96.36.199)
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
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF -DGMX_SIMD=SSE2 -DREGRESSIONTEST_DOWNLOAD=ON
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
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