Hi Yi,
the most convenient way in my opinion is to copy the
Makefile.<arch> from the already installed gromacs-4.0.7
version and copy it into the directory where g_tune_pme.c
is. Rename Makefile.<arch> to Makefile and inside it
exchange the three occurences of "template" by "g_tune_pme".
Type "make" and you are going to get a g_tune_pme
executable which you can copy to the installed gromacs-4.0.7
bin directory. If you also copy the provided completion.*
files to the gromacs bin directory, tab completion will also
work for g_tune_pme.
Example:
Let's assume gromacs is installed in /usr/local/gromacs/407/
tar -xvf g_tune_pme.tgz
cd tune
cp
/usr/local/gromacs/407/share/gromacs/template/Makefile.x86_64-unknown-linux-gnu
.
cat Makefile.x86_64-unknown-linux-gnu | sed {s/template/g_tune_pme/g} > Makefile
make
cp g_tune_pme /usr/local/gromacs/407/bin
cp completion.* /usr/local/gromacs/407/bin
That should do the trick.
Best,
Carsten
On Jun 10, 2010, at 11:02 PM, Yi Peng wrote:
> Hi, Everyone,
>
> We want to install g_tune_pme tool to our Gromacs-4.0.7 on our cluster. We
> don't know which Makefile in the template directory we should use, should we
> run make in the tune directory, or even configure, or should we compile this
> together with gromacs? Should we use mpi library? which one?Thanks a lot.
>
> Yi
> --
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--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne
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