[gmx-users] regression test errors

[Paul Bauer]

Hello Dave,

Did you have a look into the log files from the regression tests under
tests/regressiontests?
They might give us some insight into what is happening.

The warning in respect to thread-MPI is harmless, it just tells you that
you are using real MPI instead of thread-MPI.

Cheers
Paul

On Wed, 23 Oct 2019, 07:36 Dave M, <dave.gromax at gmail.com> wrote:

> Hi All,
>
> Any hints/help much appreciated why am getting regression tests failure.
> Also to mention I think thread-mpi was not installed as I got an error
> saying "MPI is not compatible with thread-MPI. Disabling thread-MPI". How
> to check the compatibility?
>
> Thanks.
>
> best regards,
> D
>
> On Sun, Oct 20, 2019 at 2:58 AM Dave M <dave.gromax at gmail.com> wrote:
>
> > Hi All,
> >
> > I am trying to install gromacs2019.4 with:
> > cmake ..  -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=on
> > -DGMX_MPI=on -DGMX_GPU=on
> > -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs/gromacs2019_4
> > -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_BUILD_TYPE=Debug
> >
> > But 5 tests (41 to 46) were failed copied below:
> >
> >
> > The following tests FAILED:
> >
> > 41 - regressiontests/simple (Failed)
> >
> > 42 - regressiontests/complex (Failed)
> >
> > 43 - regressiontests/kernel (Failed)
> >
> > 44 - regressiontests/freeenergy (Failed)
> >
> > 45 - regressiontests/rotation (Failed)
> >
> > Errors while running CTest
> >
> > CMakeFiles/run-ctest-nophys.dir/build.make:57: recipe for target
> > 'CMakeFiles/run-ctest-nophys' failed
> >
> > make[3]: *** [CMakeFiles/run-ctest-nophys] Error 8
> >
> > CMakeFiles/Makefile2:1392: recipe for target
> > 'CMakeFiles/run-ctest-nophys.dir/all' failed
> >
> > make[2]: *** [CMakeFiles/run-ctest-nophys.dir/all] Error 2
> >
> > CMakeFiles/Makefile2:1172: recipe for target 'CMakeFiles/check.dir/rule'
> > failed
> >
> > make[1]: *** [CMakeFiles/check.dir/rule] Error 2
> >
> > Makefile:626: recipe for target 'check' failed
> > make: *** [check] Error 2
> >
> > Not sure what could be wrong. Just to add I get some error/warning during
> > installation which says "MPI is not compatible with thread-MPI. Disabling
> > thread-MPI". I am using -DGMX_MPI=on and to have openMPI on ubuntu 18.04
> I
> > used "sudo apt-get install openmpi-bin openmpi-common libopenmpi-dev"
> >
> > Please let me know how I can fix this.
> >
> > best regards,
> > D
> >
> >
> --
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