[gmx-users] Problem compiling Gromacs 4.6.3 with CUDA

[Mark Abraham]

icc and CUDA is pretty painful. I'd suggest getting latest gcc.

Mark


On Thu, Nov 7, 2013 at 2:42 PM, <ahmed.sajid at stfc.ac.uk> wrote:

> Hi,
>
> I'm having trouble compiling v 4.6.3 with GPU support using CUDA 5.5.22.
>
> The configuration runs okay and I have made sure that I have set paths
> correctly.
>
> I'm getting errors:
>
> $ make
> [  0%] Building NVCC (Device) object
> src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir//./cuda_tools_generated_pmalloc_cuda.cu.o
> icc: command line warning #10006: ignoring unknown option '-dumpspecs'
> /usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64/crt1.o: In
> function `_start':
> (.text+0x20): undefined reference to `main'
> CMake Error at cuda_tools_generated_pmalloc_cuda.cu.o.cmake:206 (message):
>   Error generating
>
> /apps/src/gromacs/gromacs-4.6.3/src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir//./cuda_tools_generated_pmalloc_cuda.cu.o
>
>
> make[2]: ***
> [src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/./cuda_tools_generated_pmalloc_cuda.cu.o]
> Error 1
> make[1]: *** [src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/all] Error 2
> make: *** [all] Error 2
>
> Any help would be appreciated.
>
> Regards,
> Ahmed.
>
> --
> Scanned by iCritical.
>
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