[gmx-users] regression test errors

[Dave M]

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
>
>