Dear Gromacs users, I'm trying to install GMX 4.6 in a 64 Bit Machine with Nvidia GTX 680 cards, I've already installed the intel compilers, cuda 5 and openmpi.
I do the following procedure: CC=/opt/intel/bin/icc CXX=/opt/intel/bin/icpc cmake .. then sudo make -j 12 and I get this error: Linking CXX shared library libmd.so cd /home/ffavela/Downloads/gromacs-4.6/build-cmake/src/mdlib && /usr/bin/cmake -E cmake_link_script CMakeFiles/md.dir/link.txt --verbose=1 /opt/intel/bin/icpc -fPIC -mavx -Wall -ip -funroll-all-loops -O3 -DNDEBUG -shared -Wl,-soname,libmd.so.6 -o libmd.so.6 CMakeFiles/md.dir/nbnxn_kernels/nbnxn_kernel_gpu_ref.c.o CMakeFiles/md.dir/nbnxn_kernels/nbnxn_kernel_simd_4xn.c.o CMakeFiles/md.dir/nbnxn_kernels/nbnxn_kernel_common.c.o CMakeFiles/md.dir/nbnxn_kernels/nbnxn_kernel_simd_2xnn.c.o CMakeFiles/md.dir/nbnxn_kernels/nbnxn_kernel_ref.c.o CMakeFiles/md.dir/genborn_allvsall.c.o CMakeFiles/md.dir/qm_mopac.c.o CMakeFiles/md.dir/mvxvf.c.o CMakeFiles/md.dir/genborn.c.o CMakeFiles/md.dir/ebin.c.o CMakeFiles/md.dir/csettle.c.o CMakeFiles/md.dir/genborn_allvsall_sse2_single.c.o CMakeFiles/md.dir/pme.c.o CMakeFiles/md.dir/gmx_fft.c.o CMakeFiles/md.dir/force.c.o CMakeFiles/md.dir/qm_gaussian.c.o CMakeFiles/md.dir/qm_orca.c.o CMakeFiles/md.dir/mdatom.c.o CMakeFiles/md.dir/stat.c.o CMakeFiles/md.dir/perf_est.c.o CMakeFiles/md.dir/domdec_network.c.o CMakeFiles/md.dir/pme_pp.c.o CMakeFiles/md.dir/calcmu.c.o CMakeFiles/md.dir/shakef.c.o CMakeFiles/md.dir/fft5d.c.o CMakeFiles/md.dir/tables.c.o CMakeFiles/md.dir/qmmm.c.o CMakeFiles/md.dir/domdec_con.c.o CMakeFiles/md.dir/clincs.c.o CMakeFiles/md.dir/domdec_setup.c.o CMakeFiles/md.dir/gmx_wallcycle.c.o CMakeFiles/md.dir/gmx_fft_fftw3.c.o CMakeFiles/md.dir/partdec.c.o CMakeFiles/md.dir/domdec.c.o CMakeFiles/md.dir/genborn_allvsall_sse2_double.c.o CMakeFiles/md.dir/md_support.c.o CMakeFiles/md.dir/vsite.c.o CMakeFiles/md.dir/groupcoord.c.o CMakeFiles/md.dir/mdebin.c.o CMakeFiles/md.dir/gmx_fft_fftpack.c.o CMakeFiles/md.dir/tgroup.c.o CMakeFiles/md.dir/vcm.c.o CMakeFiles/md.dir/nsgrid.c.o CMakeFiles/md.dir/nbnxn_search.c.o CMakeFiles/md.dir/constr.c.o CMakeFiles/md.dir/shellfc.c.o CMakeFiles/md.dir/iteratedconstraints.c.o CMakeFiles/md.dir/rf_util.c.o CMakeFiles/md.dir/update.c.o CMakeFiles/md.dir/genborn_sse2_double.c.o CMakeFiles/md.dir/forcerec.c.o CMakeFiles/md.dir/nbnxn_atomdata.c.o CMakeFiles/md.dir/genborn_sse2_single.c.o CMakeFiles/md.dir/gmx_fft_mkl.c.o CMakeFiles/md.dir/pull.c.o CMakeFiles/md.dir/domdec_box.c.o CMakeFiles/md.dir/domdec_top.c.o CMakeFiles/md.dir/mdebin_bar.c.o CMakeFiles/md.dir/nlistheuristics.c.o CMakeFiles/md.dir/qm_gamess.c.o CMakeFiles/md.dir/coupling.c.o CMakeFiles/md.dir/adress.c.o CMakeFiles/md.dir/init.c.o CMakeFiles/md.dir/wnblist.c.o CMakeFiles/md.dir/expanded.c.o CMakeFiles/md.dir/wall.c.o CMakeFiles/md.dir/ns.c.o CMakeFiles/md.dir/minimize.c.o CMakeFiles/md.dir/sim_util.c.o CMakeFiles/md.dir/pullutil.c.o CMakeFiles/md.dir/gmx_parallel_3dfft.c.o CMakeFiles/md.dir/edsam.c.o CMakeFiles/md.dir/pull_rotation.c.o CMakeFiles/md.dir/gmx_fft_acml.c.o CMakeFiles/md.dir/tpi.c.o CMakeFiles/md.dir/ewald.c.o CMakeFiles/md.dir/calcvir.c.o nbnxn_cuda/libnbnxn_cuda.a ../gmxlib/libgmx.so.6 /usr/lib/libblas.so.3gf /usr/lib/liblapack.so.3gf /usr/lib/libblas.so.3gf -ldl -lm -lfftw3f -openmp /usr/lib/liblapack.so.3gf -ldl -lm -lfftw3f ../gmxlib/gpu_utils/libgpu_utils.a ../gmxlib/cuda_tools/libcuda_tools.a /usr/local/cuda/lib64/libcudart.so -lcuda -lpthread -Wl,-rpath,/home/ffavela/Downloads/gromacs-4.6/build-cmake/src/gmxlib:/usr/local/cuda/lib64: cd /home/ffavela/Downloads/gromacs-4.6/build-cmake/src/mdlib && /usr/bin/cmake -E cmake_symlink_library libmd.so.6 libmd.so.6 libmd.so make[2]: Leaving directory `/home/ffavela/Downloads/gromacs-4.6/build-cmake' /usr/bin/cmake -E cmake_progress_report /home/ffavela/Downloads/gromacs-4.6/build-cmake/CMakeFiles 89 90 91 92 93 94 95 96 97 [ 65%] Built target md make[1]: Leaving directory `/home/ffavela/Downloads/gromacs-4.6/build-cmake' make: *** [all] Error 2 I think this issue must be related with the compilers because if I use the default gnu compilers the problem disappear. Could anybody help me please? Thanks in advance. Fernando. NOTE: after an eventual successful installation, where can I find information of how to get the benefits of gromacs-gpu? -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
