[gmx-users] nvcc fatal: 'avx512f': expected a number

[Mark Abraham]

Hi,

You sent this email yesterday. Please be a little more patient.

Unfortunately, I have no idea how EasyBuild works, and suspect that the
problem lies in the way it is wrapping arguments that then get passed to
nvcc. If you can reproduce this issue with a simple call to cmake with
minimal extra stuff, then we can explore whether there's an issue with the
GROMACS build system. But since -mavx512f is a valid compiler flag that
GROMACS checked was valid before using it, I suspect the problem isn't ours.

Mark

On Wed, Oct 24, 2018 at 9:55 AM Ehsan Moravveji <e.moravveji at gmail.com>
wrote:

> Dear GMX users,
>
> I would like to share a difficulty installing GROMACS/2018.3 with you,
> and kindly ask for your wisdom.
>
> I use GCC/6.4.0 on a Linux cluster with CentOS 7.5 kernel and GPU
> nodes equipped with 4 x P100 Nvidia devices.
>
>
> Below is the cmake configuration that I use, followed by the error (in
> boldface font) that I
> receive. I am not sure if there is still an extra flag to set to resolve
> this issue, or some other steps must be taken?
>
> I appreciate your input.
>
> --
> Kind regards,
> Ehsan Moravveji
>
> ###########################################################
> cmake "${cwd}/${dir_src}" \
>   -DGMX_SIMD='AVX_512' \
>   -DBLAS_mkl_LIBRARY="${DIR_MKL_LIB}/libmkl_rt.so" \
>   -DLAPACK_mkl_lapack_LIBRARY="DIR_MKL_LIB/libmkl_sequential.so" \
>   -DBLAS_guide_LIBRARY="${DIR_MKL_LIB}/libmkl_rt.so" \
>   -DCMAKE_C_COMPILER="${GMX_MPICC}" -DCMAKE_CXX_COMPILER="${GMX_MPICXX}" \
>   -DMPI_C_COMPILER="${GMX_MPICC}" -DMPI_CXX_COMPILER="${GMX_MPICXX}" \
>   -DCMAKE_MPI_C_COMPILER="${GMX_MPICC}"
> -DCMAKE_MPI_CXX_COMPILER="${GMX_MPICXX}" \
>   -DCMAKE_INSTALL_PREFIX="${dir_install}" \
>   -DCMAKE_PREFIX_PATH="${DIR_MKL_LIB}" \
>   -DCMAKE_VERBOSE_MAKEFILE=ON \
>   -DGMX_MPI=ON \
>   -DGMX_GPU=ON \
>   -DCUDA_USE_STATIC_CUDA_RUNTIME=OFF -DEXTRA_CXX_FLAGS="-std=c++11" \
>   -DGMX_USE_NVML=ON -DGMX_BUILD_OWN_FFTW=ON \
>   -DHWLOC_INCLUDE_DIRS="${EBROOTHWLOC}/include"
> -DHWLOC_LIBRARIES="${EBROOTHWLOC}/lib/libhwloc.so" \
>   -DCUDA_HOST_COMPILER="${PATH_NVCC}"
> -DNVML_INCLUDE_DIR="${EBROOTCUDA}/include" \
>   -DNVML_LIBRARY="${EBROOTCUDA}/lib64/stubs/libnvidia-ml.so" \
>   -DCUDA_TOOLKIT_ROOT_DIR="${EBROOTCUDA}"
> -DCUDA_SDK_ROOT_DIR="${EBROOTCUDA}" \
>   -DCUDA_PROPAGATE_HOST_FLAGS=ON -DCUDA_VERBOSE_BUILD=ON \
>   -DGMX_CUDA_TARGET_SM="${SM_VER}" -DGMX_CUDA_TARGET_COMPUTE="${SM_VER}" \
>   -DCUDA_USE_STATIC_CUDA_RUNTIME=OFF \
>   -DCUDA_CUDART_LIBRARY="${EBROOTCUDA}/lib64/libcudart.so"
> -DCUDA_CUDA_LIBRARY="${EBROOTCUDA}/lib64/libcuda.so" \
>
>
> -DCUDA_NVCC_FLAGS="-gencode;arch=compute_${SM_VER},code=compute_${SM_VER};-use_fast_math;-D_FORCE_INLINES"
> \
>   -DGMX_PREFER_STATIC_LIBS=OFF -DGMX_X11=OFF
>
> ###########################################################
>
> -- Generating dependency file:
>
> /work/GROMACS/gromacs-2018.3-build/src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda.cu.o.NVCC-depend
> /software/CUDA/9.2.148/bin/nvcc -M -D__CUDACC__
> /work/GROMACS/gromacs-2018.3/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu -o
>
> /work/GROMACS/gromacs-2018.3-build/src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda.cu.o.NVCC-depend
> -ccbin /software/CUDA/9.2.148/bin/nvcc -m64 --std
> c++11 -Dlibgromacs_EXPORTS -DGMX_DOUBLE=0 -DHAVE_CONFIG_H
> -DUSE_STD_INTTYPES_H -Xcompiler
>
> ,\"-mavx512f\",\"-mfma\",\"-fPIC\",\"-O3\",\"-DNDEBUG\",\"-funroll-all-loops\",\"-fexcess-precision=fast\"
> -gencode arch=compute_60,code=sm_60 -gencode
> arch=compute_60,code=compute_60 -use_fast_math -gencode
> arch=compute_60,code=compute_60 -use_fast_math -D_FORCE_INLINES -DNVCC
> -I/software/CUDA/9.2.148/include
> -I/work/GROMACS/gromacs-2018.3/src/external/lmfit
>
> -I/work/GROMACS/gromacs-2018.3-build/src/contrib/fftw/fftwBuild-prefix/include
> -I/work/GROMACS/gromacs-2018.3-build/src
> -I/work/GROMACS/gromacs-2018.3/src/external/thread_mpi/include
> -I/work/GROMACS/gromacs-2018.3/src
> -I/software/hwloc/1.11.11-GCCcore-6.4.0/include
> -I/work/GROMACS/gromacs-2018.3/src/external/tng_io/include
> -I/work/GROMACS/gromacs-2018.3-build/tng/include*nvcc fatal   :
> 'avx512f': expected a number
> CMake Error at libgromacs_generated_nbnxn_cuda.cu.o.Release.cmake:219
> (message):
>   Error generating
>
>
> /work/GROMACS/gromacs-2018.3-build/src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/./libgromacs_generated_nbnxn_cuda.cu.o*
> --
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