[gmx-users] installation of gromacs

Diego Enry diego.enry at gmail.com
Mon Mar 14 13:15:48 CET 2011

The most basic question is: did you install FFTW as root or superuser ?

sudo make install

If so, try to provide fftw /lib and /include locations (using CPPFLAGS
and LDFLAGS) while configuring GMX. (from the Installation

setenv CPPFLAGS -I/home/joe/fftw/include
setenv LDFLAGS -L/home/joe/fftw/lib

If your shell is bash:

export CPPFLAGS="-I/home/joe/fftw/include"
export LDFLAGS="-L/home/joe/fftw/lib"

*If that does not work. Follow cmake instructions.

** I have this problem with ubuntu 10.04, even though FFTW is ok I can
only Cmake finds fftw. (even providing CPPFLAGS and LDFLAGS)

On Mon, Mar 14, 2011 at 1:05 PM, Thomas Koller <koller-thomas at gmx.de> wrote:
> Hello,
> I want to install Gromacs 4.5.3 in my computer. Therefore I downloaded fftw 3.2.2 and did as in the instructions:
> ./configure --enable-float
> make
> make install
> After that I ran:
> ./configure
> with Gromacs, but I always get:
> checking for fftw3.h... configure: error: Cannot find the default external FFT library (fftw3).
> Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
> You are STRONGLY recommended to use one of these - fftw is free.
> make is not working after this:
> make: *** No targets specified and no makefile found.  Stop.
> What is going wrong?
> Thomas
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Diego Enry B. Gomes
Laboratório de Modelagem e Dinamica Molecular
Universidade Federal do Rio de Janeiro - Brasil.

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