[gmx-users] ffyw3f library not found..

[Fabio Affinito]

Hi Mark,
thanks for the explanation. Anyway, I had this kind of problem only when
configuring for the frontend, whilst everything was ok with fftw3 when I
configured and compiled for the computation nodes.

Fabio

On 09/23/2010 03:20 PM, Mark Abraham wrote:
> 
> 
> ----- 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
> 


-- 
*********************************************
Fabio Affinito, PhD
CINECA
InterUniversity Computer Center
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e-mail: f.affinito at cineca.it