[gmx-users] ffyw3f library not found..

[Mark Abraham]

----- Original Message -----
From: Fabio Affinito <f.affinito at cineca.it>
Date: Thursday, September 23, 2010 20:54
Subject: Re: [gmx-users] ffyw3f library not found..
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> On 09/23/2010 12:27 PM, Kamalesh Roy wrote:
> > Dear users
> > 
> > I am trying to install Gromacs-4.5 with fftw-3.2.2  in 
> Fedora version 9,
> > when I am trying to install the Groamcs
> > after installing fftw it is giving me an error that ftwf 
> library not found.
> > 
> > Please hep me.....
> > 
> > -- 
> > Regards
> > Kamalesh Roy
> > 
> 
> Same problem here.
> Using:
> ./configure --prefix=/bgp/userinternal/cin0644a/gromacs \
>              --enable-ppc-sqrt \
>              --disable-ppc-altivec \
>              --with-fft=fftw3 \
>              --without-x \
>              CFLAGS="-O3 -qarch=auto -qtune=auto" \
>              CC="xlc_r -q64" \
>              CXX="xlC_r -q64" \
>              CXXFLAGS="-O3 -qarch=auto -qtune=auto" \
>              CPPFLAGS="-I/bgp/userinternal/cin0644a/fftwlibs/include" \
>              F77="xlf_r -q64" \
>              FFLAGS="-O3 -qnoprefetch -qarch=auto -qtune=auto" \
>              LDFLAGS="-L/bgp/userinternal/cin0644a/fftwlibs/lib"
> is fine with 4.0.7 but it generates
> checking for main in -lfftw3f... no
> configure: error: Cannot find fftw3f library
> in 4.5.1
> 
> I successfully installed 4.5.1 only using the --with-fft=fftpack

Don't use that, it will be diabolically slow for PME simulations!

Unfortunately, the BlueGene-specific GROMACS installation instructions didn't have the clue that the precision of GROMACS and FFTW has to match. It does now.

Presumably both you and the original poster need to install a single-precision copy of FFTW, or configure a double-precision version of GROMACS (if you know you need double precision, or don't mind your simulation being much slower).

Mark

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