[gmx-users] ffyw3f library not found..
f.affinito at cineca.it
Thu Sep 23 15:24:45 CEST 2010
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.
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.
>> ./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" \
>> 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).
Fabio Affinito, PhD
InterUniversity Computer Center
Via Magnanelli, 6/3
Casalecchio di Reno (Bologna) ITALY
e-mail: f.affinito at cineca.it
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