[gmx-users] compile error

[Szilárd Páll]

You got a warning at configure-time that the nvcc host compiler can't
be set because the mpi compiler wrapper are used. Because of this,
nvcc is using gcc to compile CPU code whick chokes on the icc flags.
You can:
- set CUDA_HOST_COMPILER to the mpicc backend, i.e. icc or
- let cmake detect MPI and use simply CC=icc CXX=icpc cmake
-DGMX_MPI=ON (in this case the normal compiler are used and *if* cmake
can detect the MPI libs it will not need the wrappers).

Cheers,
--
Szilárd


On Fri, Apr 26, 2013 at 6:45 PM, Albert <mailmd2011 at gmail.com> wrote:
> Dear:
>
>  I've installed gromacs-4.6.1 in a GPU workstation with two GTX690. Here is
> my step:
>
>
>
> ./configure --prefix=/home/albert/install/openmpi-1.4.5 CC=icc CXX=icpc
> F77=ifort FC=ifort
> make
> make install
>
>
> cmake .. -DGMX_MPI=ON -DGMX_GPU=ON -DBUILD_SHARED_LIBS=OFF
> -DCUDA_TOOLKIT_ROOT_DIR=/opt/common/cuda-5.0
> -DCMAKE_INSTALL_PREFIX=/home/albert/install/gromacs-4.6.1
> -DCMAKE_PREFIX_PATH=/opt/intel/mkl/include/fftw
> -DCMAKE_CXX_COMPILER=/home/albert/install/openmpi-1.4.5/bin/mpiCC
> -DCMAKE_C_COMPILER=/home/albert/install/openmpi-1.4.5/bin/mpicc
>
>
> however, it failed with messages:
>
> [  1%] Building NVCC (Device) object
> src/gmxlib/gpu_utils/CMakeFiles/gpu_utils.dir//./gpu_utils_generated_gpu_utils.cu.o
> cc1plus: error: unrecognized command line option ‘-ip’
> CMake Error at gpu_utils_generated_gpu_utils.cu.o.cmake:198 (message):
>   Error generating
> /home/albert/install/source/gromacs-4.6.1/build/src/gmxlib/gpu_utils/CMakeFiles/gpu_utils.dir//./gpu_utils_generated_gpu_utils.cu.o
>
>
> make[2]: ***
> [src/gmxlib/gpu_utils/CMakeFiles/gpu_utils.dir/./gpu_utils_generated_gpu_utils.cu.o]
> Error 1
> make[1]: *** [src/gmxlib/gpu_utils/CMakeFiles/gpu_utils.dir/all] Error 2
> make: *** [all] Error 2
>
>
> when I try to run make....
>
> thank you very much
> best
> Albert
>
> --
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