[gmx-users] problem in installing gromacs in AIX

g209 pillai g209thanu at hotmail.com
Mon Nov 3 09:55:02 CET 2003

Hi all,

I am facing problem in installing gromacs-3.1.4 in AIX unix.
I have installed fftw-2.1.5 with out any problem.
have exported CPP and LDP flags to the concern include and lib directories.
while installing gromacs with ./configure --enable-float --enable-mpi 
it gave the following error.

checking for sfftw.h... no
checking for fftw.h... yes
configure: error: Cannot find any single precision sfftw.h or fftw.h
Do you have single precision FFTW installed? If you are using packages,
note that you also need fftw-devel to compile GROMACS. You can find the
software at www.fftw.org, and detailed instructions at www.gromacs.org.
If you compiled FFTW yourself:
Note that the default FFTW setup is double precision. Change the FFTW
configuration to single with --enable-float. If you want MPI support,
use --enable-mpi. It is a good idea to install both single & double.
If your sysadm doesn't want to install it you can do it to a location
in your home directory and provide the correct paths in the CPPFLAGS
and LDFLAGS environment variables before running configure.
That is also necessary to do if your compiler doesn't search
/usr/local/include and /usr/local/lib by default.

It has recongonised fftw.h but still says no.

Pls help as it is very urgent.

Thanks in advance
You can find information at www.gromacs.org, or in the INSTALL file.

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