[gmx-users] Installation with non standard location of fftw3

[Justin A. Lemkul]

Graham Kettlewell wrote:
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Justin A. Lemkul
> Sent: Tuesday, 30 June 2009 1:57 PM
> To: Gromacs Users' List
> Subject: Re: [gmx-users] Installation with non standard location of fftw3
> 
> 
> 
> Graham Kettlewell wrote:
>> Hi Justin,
>>
>> Thanks for your quick reply. It turns out that the stuff I posted was malformed, as you pointed out, but it was a desperate attempt after a number of goes, and I got that one wrong. I tried again using:
>>
>> -sh-3.2$ export CPPFLAGS=-I/hpc/software/packages/chemistry/fftw/include
>> -sh-3.2$ export LDFLAGS=-L/hpc/sofware/packages/chemistry/fftw/lib
>> -sh-3.2$ echo $CPPFLAGS
>> -I/hpc/software/packages/chemistry/fftw/include
>> -sh-3.2$ echo $LDFLAGS
>> -L/hpc/sofware/packages/chemistry/fftw/lib
>>
>> Is still got:
>>
>> checking for fftw3.h... yes
>> checking for main in -lfftw3f... no
>> configure: error: Cannot find fftw3f library
>>
>> exactly as before. I am kicking myself for posting the malformed stuff. Any ideas?
>>
> 
> How did you install FFTW?  What are the contents of the /lib directory?
> 
> I installed fftw3.2.1 using the tarball. As I remember it was:
> 
> tar -xzvf fftw-3.2.1.tar.gz
> mkdir ../fftw
> cd fftw-3.2.1
> ./configure --prefix /hpc/software/packages/chemistry/fftw
> make
> make install
> 
> I retyped this, so...
> 
> The contents of lib are:
> 
> -sh-3.2$ cd lib/
> -sh-3.2$ ls -l
> total 2196
> -rw-r--r-- 1 grahamk uowstf 2230376 Jun 30 10:02 libfftw3.a
> -rwxr-xr-x 1 grahamk uowstf     951 Jun 30 10:02 libfftw3.la
> drwxr-xr-x 2 grahamk uowstf    4096 Jun 30 10:02 pkgconfig
> 

OK, that explains it.  You don't have the libfftwf.a and libfftwf.la that the 
configure script is looking for.  The recommended installation procedure 
(creating single- and double-precision versions) is:

./configure --enable-threads --enable-float
make
make install

make distclean

./configure --enable-threads
make
make install

-Justin

> Cheers,
> 
> graham
> 
> -Justin
> 
>> Cheers,
>>
>> ****************************************
>> Graham Kettlewell
>> Research assistant
>> Centre for Atmospheric Chemistry
>> University of Wollongong
>> grahamk at uow.edu.au
>> Tel: (61 2) 4221 5120
>> Fax: (61 2) 4221 4287
>> Mob: 0414 309 524
>> ****************************************
>>
>> -----Original Message-----
>> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Justin A. Lemkul
>> Sent: Tuesday, 30 June 2009 1:25 PM
>> To: jalemkul at vt.edu; Discussion list for GROMACS users
>> Subject: Re: [gmx-users] Installation with non standard location of fftw3
>>
>>
>>
>> Justin A. Lemkul wrote:
>>
>>>> -sh-3.2$ export CPPFLAGS=-I/hpc/software/packages/chemistry/fftw/include
>>>> -sh-3.2$ export LDFLAGS=-I/hpc/software/packages/chemistry/fftw/lib
>>>>
>>> You want this line to contain -L, not -I.
>> That may have been a bit unclear; the LDFLAGS line should use -L, your CPPFLAGS 
>> line is fine.
>>
>> -Justin
>>
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================