Hi, You may want to read the Cray docs before attempting to compile on the machine. You need to use the compiler wrappers (cc/CC) if you want to run on the compute nodes and I suggest that you just use gcc 4.8/4.9 which will be both compatible with nvcc and faster.
Cheers, -- Szilárd On Mon, Mar 30, 2015 at 4:13 PM, Satyabrata Das <satyabrata...@gmail.com> wrote: > Dear All, > I am trying to install Gromacs-5.0.4 on cray XC40 by using following > combinations: > > (cmake-3.2.1 is compiled by myself, OS is Suse Linux X86_64) > > Combination 1: INTEL 15.0/13.0 , MKL / FFTW and MPI (Cray-MPICH-7.0.5) > > set FLAGS="-dynamic -O3 -funroll-loops" > > cmake .. -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DGMX_MPI=on > -DGMX_OPENMP=on -DGMX_GPU=off > -DCMAKE_INSTALL_PREFIX=/gromacs-5.0.4/intel-mkl-mpi -DGMX_FFT_LIBRARY=mkl > -DGMX_DOUBLE=off -DGMX_BUILD_UNITTESTS=ON -DGMX_X11=off > -DCMAKE_C_FLAGS="$FLAGS" -DCMAKE_CXX_FLAGS="$FLAGS" > -DCMAKE_PREFIX_PATH=/opt/cray/mpt/7.0.5/gni/mpich2-intel/140/lib:/opt/cray/mpt/7.0.5/gni/mpich2-intel/140/include:/opt/cray/mpt/7.0.5/gni/bin > > It is showing the following error: > > -- MPI is not compatible with thread-MPI. Disabling thread-MPI. > -- Could NOT find MPI_C (missing: MPI_C_LIBRARIES MPI_C_INCLUDE_PATH) > -- Could NOT find MPI_CXX (missing: MPI_CXX_LIBRARIES > MPI_CXX_INCLUDE_PATH) > CMake Error at cmake/gmxManageMPI.cmake:150 (message): > MPI support requested, but no MPI compiler found. Either set the > C-compiler (CMAKE_C_COMPILER) to the MPI compiler (often called mpicc), or > set the variables reported missing for MPI_C above. > Call Stack (most recent call first): > CMakeLists.txt:464 (include) > > > -- Configuring incomplete, errors occurred! > > Combination 2: INTEL 15.0/13.0, MKL / FFTW and MPI (Cray-MPICH-7.0.5), > CUDA(cudatoolkit/5.5.22) > > It is showing the following error: > [ 0%] Building NVCC (Device) object > src/gromacs/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/cuda_tools_generated_pmalloc_cuda.cu.o > In file included from > /opt/nvidia/cudatoolkit/5.5.22-1.0502.7944.3.1/include/cuda_runtime.h(59), > from > /home/proj/14/physatya/c40/gromacs-5.0.4/src/gromacs/gmxlib/cuda_tools/ > pmalloc_cuda.cu(0): > /opt/nvidia/cudatoolkit/5.5.22-1.0502.7944.3.1/include/host_config.h(72): > error: #error directive: -- unsupported ICC configuration! Only ICC 12.1 on > Linux x86_64 is supported! > #error -- unsupported ICC configuration! Only ICC 12.1 on Linux x86_64 is > supported! > ^ > > CMake Error at cuda_tools_generated_pmalloc_cuda.cu.o.cmake:206 (message): > Error generating > > /home/proj/14/physatya/c40/gromacs-5.0.4/build1/src/gromacs/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir//./cuda_tools_generated_pmalloc_cuda.cu.o > > > make[2]: *** > [src/gromacs/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/cuda_tools_generated_pmalloc_cuda.cu.o] > Error 1 > make[1]: *** [src/gromacs/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/all] > Error 2 > make: *** [all] Error 2 > > > I have tried with GNU PrgEnv also, but unable to install. Kindly help. > > With best regards, > > Satyabrata Das > -- > 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. -- 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.