[gmx-users] fftw and configure in 4.0.7 vs 4.5.1

[Mark Abraham]

----- Original Message -----
From: Fabio Affinito <f.affinito at cineca.it>
Date: Friday, September 24, 2010 17:23
Subject: [gmx-users] fftw and configure in 4.0.7 vs 4.5.1
To: gmx-users at gromacs.org

> Hi everybody,
> I'm experiencing several problems by running configure in 4.5.1. More
> specifically, it seems it doesn't find fftw libraries.
> It seems strange 'cause the same options used in 4.0.7 work fine.
> These are my configure flags:
> 
> ./configure --prefix=/bgp/userinternal/cin0644a/gromacs \
>              --enable-ppc-sqrt \
>              --disable-ppc-altivec \
>              --with-fft=fftw3 \
>              --without-x \
>              --enable-shared \
>              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"
> 
> This is my error in 4.5.1
> checking for sqrt in -lm... yes
> checking for fftw3.h... yes
> checking for main in -lfftw3f... no
> configure: error: Cannot find fftw3f library
> 
> Whilst in 4.0.7 everything works.
> 
> Any hints?

Here you're compiling for the BlueGene front end, so you have to be sure you're pointing at FFTW compiled for the front end at the right precision. These will differ from those for the back end. However, for the front end, FFTW is more of a nice optional extra that might never be used, and fftpack is OK.

Mark

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