gromacs compilation gives undefined reference error - c

Question

i would like to use gromacs on my open suse 12.3 platform but am having trouble with it.
when trying to compile an analyzing tool using gmx_template i first got this error:
g++ -L/usr/local/gromacs/lib -o msd msd.o -lmd -lgmx -lfftw3f -lxml2 -lnsl -lm
/usr/lib64/gcc/x86_64-suse-linux/4.7/../../../../x86_64-suse-linux/bin/ld: /usr/local /gromacs/lib/libgmx.a(pthreads.c.o): undefined reference to symbol 'pthread_getaffinity_np##GLIBC_2.3.4'
/usr/lib64/gcc/x86_64-suse-linux/4.7/../../../../x86_64-suse-linux/bin/ld: note: 'pthread_getaffinity_np##GLIBC_2.3.4' is defined in DSO /lib64/libpthread.so.0 so try adding it to the linker command line
/lib64/libpthread.so.0: could not read symbols: Invalid operation
collect2: error: ld returned 1 exit status
make: *** [msd] Fehler 1
then i added
/lib64/libpthread.so.0 to the -L options in the makefile
but now i get a lot of errors like this:
/usr/local/gromacs/lib/libgmx.a(pbc.c.o): In function `put_atoms_in_box_omp._omp_fn.0':
pbc.c:(.text+0x862f): undefined reference to `omp_get_num_threads'
i think they are all related to openmp. i do not understand enough of the building process
to enable openmp support (probably -fopenmp) and am at the same time surprised in case
i would have to change the cmake files in order to make gromacs work. i used the quick and dirty install following the gromacs installation instructions on their website.
any suggestions what i can do / did wrong so far ?
i am using gcc 4.7

Answer 1

Here is my gromacs-2018.4 installation process.
pre-installed packages
gcc-8.3.0
cmake-3.14.1
fftw-3.3.8
./configure --prefix=/histor/kang/yangpc/soft/lib/packages/fftw-3.3.8/single_nompi/ --enable-sse2 --enable-avx --enable-float --enable-shared
install gromacs
export PATH=/histor/kang/yangpc//soft/09.system/cmake-3.14.1-Linux-x86_64/bin/:/histor/kang/yangpc//soft/lib/packages/gcc-8.3.0/bin/:$PATH
export CMAKE_PREFIX_PATH="/histor/kang/yangpc/soft/lib/packages/fftw-3.3.8/single_nompi/:/histor/kang/yangpc//soft/lib/packages/gcc-8.3.0/"
export LD_LIBRARY_PATH="/histor/kang/yangpc/soft/lib/packages/gcc-8.3.0/lib64/:$LD_LIBRARY_PATH"
unset LIBRARY_PATH CPATH C_INCLUDE_PATH PKG_CONFIG_PATH CPLUS_INCLUDE_PATH INCLUD
export LD_LIBRARY_PATH=/histor/kang/yangpc/soft/lib/packages/gmp-5.1.3/lib/:/histor/kang/yangpc/soft/lib/packages/mpc-1.0.1/lib/:/histor/kang/yangpc/soft/lib/packages/mpfr-4.0.1/lib/:$LD_LIBRARY_PATH
~/soft/09.system/cmake-3.14.1-Linux-x86_64/bin/cmake .. -DCMAKE_INSTALL_PREFIX=/histor/kang/yangpc/soft/13.DrugDesign/GROMACS/gromacs-2018.4/InstallPos/ -DCMAKE_C_COMPILER="/histor/kang/yangpc/soft/lib/packages/gcc-8.3.0/bin/gcc" -DCMAKE_CXX_COMPILER="/histor/kang/yangpc/soft/lib/packages/gcc-8.3.0/bin/g++"
make
make install