[gmx-users] installation of gromacs

Diego Enry diego.enry at gmail.com
Thu Mar 17 11:00:02 CET 2011

Hi Thomas, please send the complete config.log. After you try what I
suggest bellow.
I guess the environment variables for compilers and libs are not set
correctly, not your fault, we'll check on the config file.

#make sure your're usnig bash

#export the regular variables
export CPPFLAGS="-I$HOME/local/fftw3/include"
export LDFLAGS="-L$HOME/local/fftw3/lib"

#also try this one
export LD_LIBRARY_PATH="$HOME/local/fftw3/lib"

#and by now, remove the  --enable-shared
./configure --prefix=$HOME/local/gromacs

On Thu, Mar 17, 2011 at 10:44 AM, Thomas Koller <koller-thomas at gmx.de> wrote:
> Hi Nuno,
> I have still problems with the insatllation of the 4.0.7 version.
> After unpacking of fftw and gromacs, I did:
> In the fftw folder:
> ./configure --prefix=$HOME/local/fftw3 --enable-sse --enable-shared --enable-float
> make -j
> make install
> export CPPFLAGS="-I$HOME/local/fftw3/include"
> export LDFLAGS="-L$HOME/local/fftw3/lib"
> In the gromacs-4.0.7 folder:
> ./configure --prefix=$HOME/local/gromacs --enable-shared
> At the end I get:
> checking for void*... yes
> checking size of void*... configure: error: cannot compute sizeof (void*)
> What does that mean? Why is this not working?
> Regards,
> 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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