[gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0 SOLVED !

[Kalavera at gmx.net]

Dear Gromacs user,

my intel compiler issue got solved with a combination off autoconfiger and cmake. In a first step, I used autoconfigure for FFTW-3.2.2 and solved my compilation/segfault problems for gromacs-4.5.4 with cmake:


##For FFTW compilation ##

./configure --enable-threads --enable-float --enable-shared --prefix=/usr/fftw-3.2.2/fftw_fertig/ CC=icc F77=ifort CXX=icpc

make -j4
make install

##For Gromacs compilation ##

export CXX=icpc
export CC=icc

cmake -D CMAKE_INSTALL_PREFIX=/usr/gromacs_cmake -D FFTW3F_INCLUDE_DIR=/usr/fftw-3.2.2/fftw_fertig/include -D FFTW3F_LIBRARIES=/usr/fftw-3.2.2/fftw_fertig/lib/libfftw3f.a ../gromacs-4.5.4 

make -j4
make install 

##########################


This worked fine for me and might be a solution for some people with similar problems. Thanks for your kind support.

M.Kalavera

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