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

Graham Kettlewell grahamk at uow.edu.au
Tue Jun 30 05:49:15 CEST 2009

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 $CPPFLAGS
-sh-3.2$ echo $LDFLAGS

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?


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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080

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