[gmx-users] About compiling GROMACS by intel compiler
parvezmh89 at gmail.com
Thu Mar 24 22:21:09 CET 2016
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 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!
> Howard Tu
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users