[gmx-users] configure gromacs 4.6

[jeela keel]

Hi All,

I am trying to install Gromacs 4.6, these are the steps that I did, i am
having problem with configure, any help will be very appreciated.


Thank you

for fftw-3.3.3 :

 tar -xzf fftw-3.3.3.tar.gz

cd fftw-3.3.3

xport CPPFLAGS="-I/home/jeela/local/fftw-3.3.3/include"

export LDFLAGS="-L/home/jeela/local/fftw-3.3.3/lib"

./configure --prefix=/home/jeela/local/gromacs-4.6  --program-suffix=-4.6
--with-fft=fftw3

the files I have in ~/local/fftw-3.3.3$ ls
aclocal.m4    config.h       COPYING     genfft        libtool
NEWS          tests

 api           config.h.in    COPYRIGHT   include       ltmain.sh
rdft          threads
AUTHORS       config.log     depcomp     INSTALL       m4
README        TODO
bin           config.status  dft         install-sh    Makefile
reodft        tools

 bootstrap.sh  config.sub     doc         kernel        Makefile.am  share
ChangeLog     configure      fftw3f.pc   lib           Makefile.in
simd-support
compile       configure.ac   fftw.pc     libbench2     missing      stamp-h1

 config.guess  CONVENTIONS    fftw.pc.in  libfftw3f.la  mpi          support


Then for gromacs-4.6 did the following:

tar xfz gromacs-4.6.tar.gz

cd gromacs-4.6

mkdir build

cd build

cmake .. -DGMX_BUILD_OWN_FFTW=ON

make

sudo make install

export CPPFLAGS="-I/home/jeela/local/fftw-3.3.3/include"
export LDFLAGS="-L/home/jeela/local/fftw-3.3.3/lib"
   ./configure --prefix=/home/jeela/local/gromacs-4.6
--program-suffix=-4.6 --with-fft=fftw3



the files i have in /local/gromacs-4.6$ ls
admin      build        CMakeLists.txt   CTestConfig.cmake  man      share
AUTHORS    build-cmake  COPYING          include            README   src
bootstrap  cmake        CPackInit.cmake  INSTALL.cmake      scripts  tests


I am not sure what to do next, how can I get the configure to work,

 got the following.



configure: WARNING: *** Couldn't find f77 compiler; using default Fortran
wrappers.
checking whether a cycle counter is available... yes

 configure: creating ./config.status
config.status: creating Makefile
config.status: creating support/Makefile
config.status: creating genfft/Makefile
config.status: creating kernel/Makefile
config.status: creating simd-support/Makefile

 config.status: creating dft/Makefile
config.status: creating dft/scalar/Makefile
config.status: creating dft/scalar/codelets/Makefile
config.status: creating dft/simd/Makefile
config.status: creating dft/simd/common/Makefile

 config.status: creating dft/simd/sse2/Makefile
config.status: creating dft/simd/avx/Makefile
config.status: creating dft/simd/altivec/Makefile
config.status: creating dft/simd/neon/Makefile
config.status: creating rdft/Makefile

 config.status: creating rdft/scalar/Makefile
config.status: creating rdft/scalar/r2cf/Makefile
config.status: creating rdft/scalar/r2cb/Makefile
config.status: creating rdft/scalar/r2r/Makefile
config.status: creating rdft/simd/Makefile

 config.status: creating rdft/simd/common/Makefile
config.status: creating rdft/simd/sse2/Makefile
config.status: creating rdft/simd/avx/Makefile
config.status: creating rdft/simd/altivec/Makefile
config.status: creating rdft/simd/neon/Makefile

 config.status: creating reodft/Makefile
config.status: creating threads/Makefile
config.status: creating api/Makefile
config.status: creating mpi/Makefile
config.status: creating libbench2/Makefile
config.status: creating tests/Makefile

 config.status: creating doc/Makefile
config.status: creating doc/FAQ/Makefile
config.status: creating tools/Makefile
config.status: creating tools/fftw_wisdom.1
config.status: creating tools/fftw-wisdom-to-conf

 config.status: creating m4/Makefile
config.status: creating fftw.pc
config.status: creating config.h
config.status: executing depfiles commands
config.status: executing libtool commands
configure: WARNING: unrecognized options: --with-fft

 thank you very much