[gmx-users] Are Gromacs 3.2.1 and FFTW 3.0.1 compatible?

david.evans at ulsop.ac.uk david.evans at ulsop.ac.uk
Fri Nov 19 12:49:36 CET 2004

No, they are not.
You need to use fftw-2.1.5. Only the fftw-2 series has MPI support.
You would have found this information by searching the mailing list

best wishes


---- Message from Joao Renato Carvalho Muniz <jrcmuniz at if.sc.usp.br>
at 2004-11-19 09:34:05 ------
>Hi gromacs users!
>I'm brand new user (or trying to be one) of gromacs!
>Sorry about this stupid question! but I'm getting an error when I'm 
>trying to compile (configure) gromacs 3.2.1:
> > configure: error: Cannot find any single precision sfftw.h or
> > Do you have single precision FFTW installed? If you are using
> > note that you also need fftw-devel to compile GROMACS. You can
find the
> > software at www.fftw.org, and detailed instructions at
> > If you compiled FFTW yourself:
> > Note that the default FFTW setup is double precision. Change the
> > configuration to single with --enable-float. If you want MPI
> > use --enable-mpi. It is a good idea to install both single &
> > If your sysadm doesn't want to install it you can do it to a
> > in your home directory and provide the correct paths in the
> > 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.
> > You can find information at www.gromacs.org, or in the INSTALL
>The problem is that I've already configured and compiled fftw 3.0.1
>and without the --enable-float option, so I think I have both single
>double precison!
>Could anyone please tell me what I've to do?
>Thank you very much for your time and consideration!
>Joao Renato.
>Joao Renato Carvalho Muniz       < e-mail: jrcmuniz at if.sc.usp.br >
>Laboratorio de Cristalografia de Proteinas e Biologia Estrutural e
>Centro de Biotecnologia Molecular Estrutural - CEPID/FAPESP
>Instituto de Fisica de Sao Carlos
>Universidade de Sao Paulo
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