[gmx-users] About compiling GROMACS by intel compiler

[Parvez Mh]

-DCMAKE_CXX_COMPILER=icc  should be icpc?


--Masrul

On Thu, Mar 24, 2016 at 4:21 PM, Parvez Mh <parvezmh89 at gmail.com> wrote:

> 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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>
>