[gmx-users] About compiling GROMACS by intel compiler
parvezmh89 at gmail.com
Thu Mar 24 22:23:31 CET 2016
-DCMAKE_CXX_COMPILER=icc should be icpc?
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.
> 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
>> -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
>> 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,
>> fftw package is not compiled with SIMD support. )..
>> Thanks for your help!
>> Howard Tu
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