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.gro...@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.gro...@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 > > > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.