[gmx-users] Installing gmx_mpi
alexanderwien2k at gmail.com
Sat Mar 17 00:22:25 CET 2018
Thanks for your response.
What I can find linked with mpi in the INSTALL file is below, which I is
unclear for me.
If you wish to run in parallel on multiple machines across a network,
you will need to have
* an MPI library installed that supports the MPI 1.3
* wrapper compilers that will compile code using that library.
Further help would be highly appreciated.
On Fri, Mar 16, 2018 at 7:10 PM, Mark Abraham <mark.j.abraham at gmail.com>
> The "typical installation" section covers the one thing you need to do in
> this case... is it unclear?
> On Fri, Mar 16, 2018 at 11:55 PM Alex <alexanderwien2k at gmail.com> wrote:
> > Dear all,
> > I have successfully installed gromacs 2018 in my opensuse 42.3 exactly
> > following the remedy provided in the INSTALL file as below:
> > tar xfz gromacs-2018.tar.gz
> > cd gromacs-2018
> > mkdir build
> > cd build
> > cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
> > make
> > make check
> > sudo make install
> > source /usr/local/gromacs/bin/GMXRC
> > I have openmpi-2.1.1 and gcc-4.9.4 installed on my PC which has 32 cpu's
> > (cat /proc/cpuinfo | grep processor | wc -l give 32).
> > Now, I was wondering how (which lines of commands) I should continue to
> > have the gmx_mpi version on my PC. I read what has been suggested in the
> > INSTALL file but I could not understand.
> > Thank you.
> > Cheers,
> > Alex
> > --
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