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 -- 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 [email protected].
