Hello Dave, You need to use mpirun -n (number of processes) gmx_mpi mdrun to use a MPI enabled build of GROMACS. This is what the error message tries to tell you, but we might need to improve on this.
There should be a regressiontests folder somewhere in your build tree if it downloaded the tests correctly. Cheers Paul On Wed, 23 Oct 2019, 12:02 Dave M, <dave.gro...@gmail.com> wrote: > Hi Paul, > > Thanks for your reply. > a) I just checked there is no tests/regressiontests, some other folder is > there test/sphysicalvalidation > There is no log file. > b) Regarding thread-mpi I think it is not installed because when I use some > command like this: > > > gmx_mpi mdrun -v -deffnm 03-run -rdd 2.0 -nt 2 > > I get an error: > > > Fatal error: > > Setting the total number of threads is only supported with thread-MPI and > GROMACS was compiled without thread-MPI > > I think (please correct me) gmx_mpi is for external MPI openMPI in my case > so I tried just 'gmx mdrun' (not gmx_mpi) but then it says command not > found. I am not sure what I missed in installation cmake flags. > > Dave > > On Wed, Oct 23, 2019 at 2:45 AM Paul Bauer <paul.baue...@gmail.com> wrote: > > > 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. > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? 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