[gmx-users] installation of gromacs

[Tim Harder]

Hi Thomas,

the error you see indeed suggests that something is messed up with
your compiler. In your case however I think that is due to the CPPFLAGS
and LDFLAGS you set. Those sometimes mess with the configure makros.

Try
export CPPFLAGS=
export LDFLAGS=
export LD_LIBRARY_PATH=
to erase what you set previously (or open a fresh shell actually)

And then try using the -with-fftw configure parameter instead.

Best
Tim


On 3/17/11 10:44 AM, Thomas Koller 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