All, I'm attempting to build gromacs 4.6.2 with a bit of everything: CUDA support, MPI, Intel compilers, etc. using the new cmake system. I've set CC and CXX to specify the Intel compilers:
[root@login002 build]# echo $CC icc [root@login002 build]# echo $CXX icc and sourced the setup script for good measure: /export/intel/composer_xe_2013.1.117/bin/compilervars.sh intel64 During cmake, everything appears to be happy: [root@login002 build]# /export/cmake-2.8.1/bin/cmake -DGMX_GPU=ON DCUDA_TOOLKIT_ROOT_DIR=/export/cuda-5.0 -DGMX_BUILD_OWN_FFTW=ON -DGMX_FFT_LIBRARY=mkl -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/export/gromacs-4.6.2 .. | tee cmake.out ... -- The C compiler identification is Intel -- Check for working C compiler: /export/intel/composer_xe_2013.1.117/bin/intel64/icc -- Check for working C compiler: /export/intel/composer_xe_2013.1.117/bin/intel64/icc -- works ... -- Looking for NVIDIA GPUs present in the system -- Could not detect NVIDIA GPUs -- Found CUDA: /usr/local/cuda ... -- MPI is not compatible with thread-MPI. Disabling thread-MPI. -- Found MPI: /export/openmpi-1.4.3/lib/libmpi_cxx.so ... -- Setting the nvcc host compiler to: /export/intel/composer_xe_2013.1.117/bin/intel64/icc -- Setting Intel Compiler compatibity mode to gcc 4.5 for nvcc host compilation ... -- Using external FFT library - Intel MKL But I quickly get a compile-time error: [root@login002 build]# make -- Configuring done -- Generating done -- Build files have been written to: /export/src/gromacs-4.6.2/build [ 0%] Building NVCC (Device) object src/gmxlib/cuda_tools/./cuda_tools_generated_copyrite_gpu.cu.o /usr/include/c++/4.1.2/bits/cpp_type_traits.h(358): error: expected an identifier /usr/include/c++/4.1.2/bits/cpp_type_traits.h(371): error: expected an identifier So something about the cmake process is reverting to the default GNU compilers (4.1.2) when it's trying to build some of the CUDA stuff. I tried tricking it to use something more recent: alias /usr/bin/gcc44 gcc alias g++=/usr/bin/g++44 But I still see the path pointing to 4.1.2. Any suggestions on things to try? Thanks, Malcolm -- Malcolm Tobias 314.362.1594 -- 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
