[gmx-users] Installing GROMACS 5.1.2 om GPU

[יוכבד]

Hi

I've been having lots of trouble installing gromacs on our GPU machine.

I have Intel2015 Compilers on my machine which are identified correctly
during configuration.

/private/gnss/cmake-2.8.11.2/bin/cmake ..
-DCMAKE_INSTALL_PREFIX=/private/gnss/gromacs-5.1.2
-DGMX_GPU=on -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-7.5/
-DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DGMX_FFT_LIBRARY=mkl
-DMKL_LIBRARIES=$MKLROOT/lib/intel64 -DMKL_INCLUDE_DIR=$MKLROOT/include

However when I run the make I get alot of warnings and finally the
following error:

/private/gnss/gromacs-5.1.2/src/external/boost/boost/config/compiler/in
tel.hpp(93): remark #193: zero used for undefined preprocessing identifier
"_WCHAR_T_DEFINED"
# if ((_WCHAR_T_DEFINED + 0) == 0) && ((_WCHAR_T + 0) == 0)
^

Linking CXX executable ../../bin/template
ld: warning: libimf.so, needed by ../../lib/libgromacs.so.1.2.0, not found
(try using -rpath or -rpath-link)
ld: warning: libsvml.so, needed by ../../lib/libgromacs.so.1.2.0, not found
(try using -rpath or -rpath-link)
ld: warning: libirng.so, needed by ../../lib/libgromacs.so.1.2.0, not found
(try using -rpath or -rpath-link)
ld: warning: libintlc.so.5, needed by ../../lib/libgromacs.so.1.2.0, not
found (try using -rpath or -rpath-link)
ld: ../../bin/template: hidden symbol `__intel_cpu_features_init_x' in
/opt/intel/composer_xe_2015.5.223/compiler/lib/intel64/libirc.a(cpu_feature_disp.o)
is referenced by DSO
ld: final link failed: Nonrepresentable section on output
make[2]: *** [bin/template] Error 1
make[1]: *** [share/template/CMakeFiles/template.dir/all] Error 2
make: *** [all] Error 2

all the files which are not found do exist in the compiler libraries and it
is added to my path.

Any suggestions how to solve this?

Thanks

Yocheved