[gmx-users] FFTW libraries

Chng Choon Peng cpchng at bii.a-star.edu.sg
Tue Jun 22 06:09:51 CEST 2004

Hi Seth,

  If I remember correctly, libfftw is for complex to complex transforms and
librfftw is for real to complex (forward FFT).
The 's' is for single-precision, which is the default installation
mode for Gromacs on SSE/2 machines.
So, your 'hack' works if your installed FFTw is in single-precision mode,
which may not be so.

When compiling FFTw from source, you can specify the flag
"--enable-type-prefix" and you'll get libsfftw and libdfftw for single- and
double-precision transforms.
Probably you can find RPMs for each version, with the prefix.

Mr. Choon-Peng CHNG
Research Associate
Computational Biology Group
BioInformatics Institute, BMSI, A*STAR
30 Biopolis Street
#07-01 Matrix Building
Singapore 138671
Tel (O): +65 64788301 Fax (O): +65 64789047

On 6/22/04 11:50 AM, "Dr Seth Carlton OLSEN" <s.olsen1 at uq.edu.au> wrote:

> Hi Gromacs Users,
> I am trying to install GROMACS on in Intel Pentium 4 machine running Fedora
> Core 2 Linux.  When I unpack the rpm, I get the following complaint regarding
> FFTW dependencies:
> error: Failed dependencies:
>       libsfftw.so.2 is needed by gromacs-3.2.1-1
>       libsrfftw.so.2 is needed by gromacs-3.2.1-1
> Upon checking in /usr/lib, I find the following FFTW related libraries:
> /usr/lib/libfftw.so.2              /usr/lib/librfftw.so.2
> /usr/lib/libfftw.so.2.0.7          /usr/lib/librfftw.so.2.0.7
> /usr/lib/libfftw_threads.so.2      /usr/lib/librfftw_threads.so.2
> /usr/lib/libfftw_threads.so.2.0.7  /usr/lib/librfftw_threads.so.2.0.7
> I'm not sure what to do at this point (new Fedora user), but my instinct is to
> make the following links in /usr/lib:
> /usr/lib/libfftw.so.2 --> libsfftw.so.2
> /usr/lib/librfftw.so.2 --> libsrfftw.so.2
> I expect I will try this, and post to the list whether or not it works.
> However, if anyone who reads this knows another, cleaner way of circumventing
> the problem, I would appreciate the knowledge.  Thanks!
> Cheers,
> Seth
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> Dr Seth Olsen, PhD
> Postdoctoral Fellow, Computational Systems Biolgy Group
> Centre for Computational Molecular Science
> Chemistry Building,
> The University of Queensland
> Qld 4072, Brisbane, Australia
> tel (617) 33653732
> fax (617) 33654623
> email: s.olsen1 at uq.edu.au
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