[gmx-users] Gromacs 5.0 compiles only with intel 13.1?

[Szilárd Páll]

That's the nvcc, the CUDA compiler (officially) not supporting
anything, but that very version of the Intel compilers. I suggest you
use a recent gcc, the resulting binary will anyway be as fast or
faster than icc.
--
Szilárd


On Wed, Jul 30, 2014 at 8:46 PM, David Dotson <dldotson at asu.edu> wrote:
> This is during the make step; below is the full output:
>
>    [  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
>
> /nfs/packages/opt/Linux_x86_64/cudatoolkit/6.0.37/Ubuntu12.04/include/cuda_runtime.h(59),
>                      from
>
> /nfs/homes2/dldotson/Sysadmin/install/gromacs/source/gromacs-5.0/src/gromacs/gmxlib/cuda_tools/pmalloc_cuda.cu(0):
>
> /nfs/packages/opt/Linux_x86_64/cudatoolkit/6.0.37/Ubuntu12.04/include/host_config.h(72):
>
>    catastrophic error: #error directive: -- unsupported ICC
>    configuration! Only ICC 13.1 on Linux x86_64 is supported!
>       #error -- unsupported ICC configuration! Only ICC 13.1 on Linux
>    x86_64 is supported!
>        ^
>
>    CMake Error at cuda_tools_generated_pmalloc_cuda.cu.o.cmake:206
>    (message):
>       Error generating
>
> /nfs/homes2/dldotson/Sysadmin/install/gromacs/build/gromacs-5.0/intel14.0/avx/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
>
> David
>
>
>
> On 07/30/2014 11:32 AM, David van der Spoel wrote:
>>
>> On 2014-07-30 19:22, David Dotson wrote:
>>>
>>> Good morning,
>>>
>>> I am trying to compile gromacs 5.0 using the intel 14.0 compiler, but I
>>> receive the following error early in the compilation process:
>>>
>>>      catastrophic error: #error directive: -- unsupported ICC
>>> configuration! Only ICC 13.1 on Linux x86_64 is supported!
>>>
>>> Although I can obtain the needed comiler, I'm mostly curious: is gromacs
>>> 5.0 really tied to this specific version of the intel compilers?
>>>
>>> Thanks!
>>>
>>> David
>>>
>> Can you give some more context? Is this during the cmake step?
>>
>
> --
> David L. Dotson
> Center for Biological Physics
> Arizona State University
>
> Email: dldotson at asu.edu
>
> --
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