[gmx-users] [Fwd: Gromacs installation]

Mark Abraham Mark.Abraham at anu.edu.au
Tue Oct 20 08:51:38 CEST 2009

Please keep correspondence on the gmx-users mailing list.

This issue is routine, and is covered in the current installation guide. 


-------- Original Message --------
Subject: 	Gromacs installation
Date: 	Tue, 20 Oct 2009 08:34:11 +0200
From: 	DINTER Nicolas <nicolas.dinter at cea.fr>
To: 	mark.abraham at anu.edu.au

Dear Dr. Abraham,

I desperately try to install gromacs on my computer but I am faced to
the issue of FFTW libraries.

Checking though the Gromacs archive I saw that you gave a way to solve
it, but unfortunately the link doesn't work anymore (or my institution
network don't let me go).

Could you send me the details explained in the link (see gromacs archive

I installed the FFTW libraries, when I do ./configure there is what I
get at the end:

checking for sqrt in -lm... yes

checking for fftw3.h... yes

checking for main in -lfftw3f... no

configure: error: Cannot find fftw3f library

Thank you in advance for any help.

Best regards


Mark.Abraham at anu.edu.au

Thu Nov 13 08:47:25 CET 2008

sarbani chattopadhyay wrote:


>  Hi everybody,

>                   I am trying to install gromacs3.3.2 into my Mac Os X

>  10.4.1 using the source

>  code. I have installed FFTW and the library files of fftw are in

>  /usr/local/lib.


>  However when I try to configure gromacs, it's gives an error :

>  Cannot find fftw3f library.

Yep. You need to configure FFTW correctly with --enable-float. See





Dr. Nicolas DINTER

Research Ingineer

CEA  Saclay


bât 522, p.149

91161 Gif Sur Yvette

Tel : +33 (0) 1-69-08-61-17


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