[gmx-users] Installing gmx_mpi

[Alex]

I see the typical installation now:

What I understand , I hope right, is to cd to the gromacs-2018/build where
I started initially the installation of normal gmx, and invoke below; (or I
have to create a new build directory for a new isntallation?)

~> /gromacs-2018/build
~> cmake .. -DGMX_MPI=on
~> make
~> make check
~> sudo make install
~> source /usr/loca/gromacs/bin/GMXRC

Probably I need to give another path (like* ~> cmake .. -DGMX_MPI=on
-DCMAKE_INSTALL_PREFIX=/path/to/new/directory*) so that the GMXRC of old
normal gmx would not be overwritten by the GMXRC of the gmx_mpi !

Would you please confirm me?

Thanks,

Regards,
Alex

On Fri, Mar 16, 2018 at 7:24 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> What did you find about MPI in the "typical installation" section?
>
> Mark
>
> On Sat, Mar 17, 2018 at 12:22 AM Alex <alexanderwien2k at gmail.com> wrote:
>
> > Hi Mark,
> >
> > 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
> >   standard, and
> > * wrapper compilers that will compile code using that library.
> >
> > Further help would be highly appreciated.
> >
> >
> > Cheers,
> > Alex
> >
> >
> > On Fri, Mar 16, 2018 at 7:10 PM, Mark Abraham <mark.j.abraham at gmail.com>
> > wrote:
> >
> > > Hi,
> > >
> > > The "typical installation" section covers the one thing you need to do
> in
> > > this case... is it unclear?
> > >
> > > Mark
> > >
> > > 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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