Hi, The purpose of using a wrapper compiler is that it handles linking all the right stuff. MPI_LIBRARY was a thing from a cmake module we used only in Gromacs 4.5, before we removed it when we decided that wrapper compilers do a better job. So there's nothing that replaces it. That the recent installation guides make zero mention of linking MPI libraries is a big clue...
Mark On Sat, 24 Oct 2015 22:05 Ana Marija <sokovic.anamar...@gmail.com> wrote: > For 4.6.7 gromacs MPI_Library flag was necessary as well as for 4.5.5. > What I am asking here is not weather my admins are doing a good job,and > also as you know some things you just got with machine,and sometimes things > are not great,so you have to make a workaround. What I am asking here is > what is the function and is there is a function of mpi_Library flag in > gromacs 5.1 and was that flag replaced with a different one in that version? > On Oct 24, 2015 2:07 PM, "Mark Abraham" <mark.j.abra...@gmail.com> wrote: > >> Hi, >> >> On Sat, Oct 24, 2015 at 8:22 PM Ana Marija <sokovic.anamar...@gmail.com> >> wrote: >> >>> so I managed to install gromacs via: >>> >>> #in ams@login1:/lustre/beagle2/ams/new/gromacs/gromacs-5.1/build> >>> >>> cmake .. -DFFTWF_INCLUDE_DIR=/opt/fftw/3.3.4.0/abudhabi/include >>> -DFFTWF_LIBRARY=/opt/fftw/3.3.4.0/abudhabi/lib/libfftw3f.a >>> -DMPI_LIBRARY="/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/lib/libmpich.a;/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/lib/libfmpich_gnu_49.a;/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/lib/libmpl.a;/opt/cray/pmi/default/lib64/libpmi.a;/opt/cray/rca/default/lib64/librca.a;/opt/gcc/4.9.2/snos/lib64/libgfortran.a;/opt/gcc/4.9.2/snos/lib64/libstdc++.a;/opt/cray/alps/default/lib64/libalpslli.a;/opt/cray/alps/default/lib64/libalpsutil.a;/opt/gcc/4.9.2/snos/lib64/libgomp.a;/opt/gcc/4.9.2/snos/lib64/libquadmath.a;/opt/cray/ugni/default/lib64/libugni.a;/opt/cray/udreg/default/lib64/libudreg.a;/opt/cray/xpmem/default/lib64/libxpmem.a;/opt/cray/wlm_detect/default/lib64/libwlm_detect.a;/lib64/libdl.so.2" >>> -DMPI_INCLUDE_PATH="/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/include" >>> -DCMAKE_CXX_COMPILER=CC -DCMAKE_C_COMPILER=cc -DGMX_FORCE_CXX=ON >>> -DGMX_DOUBLE=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_GPU=OFF -DGMX_MPI=ON >>> -DCMAKE_INSTALL_PREFIX=/lustre/beagle2/ams/new/gromacs/ginstall >>> -DGMX_X11=OFF -DGMX_BLAS_USER=/lustre/beagle2/ams/new/gromacs/lib/libblas.a >>> -DGMX_LAPACK_USER=/lustre/beagle2/ams/new/gromacs/lib/liblapack.a >>> -DCMAKE_SKIP_RPATH=ON -DGMX_BUILD_SHARED_EXE=OFF -DSPHINX_EXECUTABLE=OFF >>> >>> on the and of the installation it was reported that: >>> GMX_FORCE_CXX >>> MPI_LIBRARY >>> >>> flags were not used. What I am worried about is MPI_LIBRARY flag. Does >>> this means that gromacs just found on it's own MPI libraries or? >>> >> >> What's more likely? That I said earlier that the point of the modules you >> loaded is that you are using the magic wrapper compilers Cray provides to >> handle MPI for you, or that I'm wrong about that *and* about my assertion >> that MPI_LIBRARY was useless? :-) >> >> Not needing to know about such garbage is why you should be asking your >> system administators to do these infrastructure things for you... >> >> Mark >> > -- 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.