[gmx-users] problem in installing gromacs in AIX

David spoel at xray.bmc.uu.se
Mon Nov 3 13:01:02 CET 2003

On Mon, 2003-11-03 at 09:54, g209 pillai wrote:
> 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 
> --prefix=/home
> 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:

Have you told the gromacs configure that your libraries and header files
are in /home ?
You may have another FFTW installed in /usr/local or in /usr
setenv CFLAGS="-I/home/fftw/include"
setenv LDFLAGS="-L/home/fftw/lib"

or something like that

> 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
> Geetha
> You can find information at www.gromacs.org, or in the INSTALL file.
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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