[gmx-users] About compiling GROMACS by intel compiler

[Parvez Mh]

You may try, -DGMX_FFT_LIBRARY=mkl and remove -DGMX_BUILD_OWN_FFTW=ON. I
believe, mkl is part of your Intel cluster /studio package.

--Masrul

On Thu, Mar 24, 2016 at 4:13 PM, howie TU <tusrling at gmail.com> wrote:

> Dear Gromacs user,
>     I am trying to compile Gromacs using icc; the corresponding cmake
> command is shown in the following:
>
>
>
> *cmake .. -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icc -DGMX_GPU=ON
> -DGMX_MPI=ON -DGMX_SIMD=AVX2_256
> -DCMAKE_INSTALL_PREFIX=/global/home/users/howietu/grmcs
>
> -DCUDA_TOOLKIT_ROOT_DIR=/global/software/sl-6.x86_64/modules/langs/cuda/7.5.18/
> -DGPU_DEPLOYMENT_KIT_ROOT_DIR=/usr -DGMX_BUILD_OWN_FFTW=ON*
>  I passed the configuration step. However, when I try to "make", I got
> error, saying that:
>
>
> *    math.h error "This Intel is for use with only the Intel compilers!"*
> *  It looks that gromacs a*utomatically use gcc to compile fftw, which then
> conflict with the icc compiler.
>    How could I use icc to compile fftw, or how could I solve this problem?
>
>   ( I tried to use the fftw package installed in the cluster; however, that
> fftw package is not compiled with SIMD support. )..
>
> Thanks for your help!
>
> Bests,
> Howard Tu
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