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.