[gmx-users] error sharing libraries...gromacs error

[Mark Abraham]

Hi,

That command doesn't compile with the gcc compiler, does it? I already
suggested what to do ;-)

Mark

On Tue, Sep 12, 2017 at 2:28 PM Vidya R <vidyadevi2811 at gmail.com> wrote:

> Hi,
>
> I now use
>
> export MPIRUN="/usr/mpi/gcc/openmpi-1.2.8/bin"
>
> But, how to fix that error?
>
> Thanks,
> Vidya.R
>
> On Tue, Sep 12, 2017 at 5:42 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > If you're trying to use the PGI compilers, then please don't because the
> > C++ performance is very poor. We recommend latest gcc or intel.
> >
> > Otherwise, configure GROMACS so that it uses the wrapper compilers when
> > buildling, e.g. cmake -DCMAKE_C_COMPILER=mpicc
> -DCMAKE_CXX_COMPILER=mpic++
> > etc. Organizing this stuff is their job.
> >
> > Mark
> >
> > On Tue, Sep 12, 2017 at 1:46 PM Vidya R <vidyadevi2811 at gmail.com> wrote:
> >
> > > Hi,
> > >
> > > I give these commands
> > >
> > > PATH=$PATH:"/usr/local/gromacs/bin/"
> > > export GMXLIB=/usr/local/gromacs/share/gromacs/top
> > > export LD_LIBRARY_PATH=/usr/lib
> > > export MPIRUN="/usr/mpi/pgi/openmpi-1.2.8/bin/mpirun"
> > > export
> > >
> > > LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/ansys_inc/v140/CFX/
> > tools/icemcfd-12.0-post-3/lib/linux-amd64
> > >
> > >
> > > before these
> > >
> > > gmx grompp -f mdp/min.mdp -o min -pp min -po min
> > > g_tune_pme -np 4 -s min.tpr -launch
> > >
> > >
> > >
> > > But, I am getting this error
> > >
> > > /usr/mpi/pgi/openmpi-1.2.8/bin/mpirun: error while loading shared
> > > libraries: libpgc.so: cannot open shared object file: No such file or
> > > directory
> > >
> > >
> > > But libpgc.so is in
> > > /usr/ansys_inc/v140/CFX/tools/icemcfd-12.0-post-3/lib/linux-amd64
> > >
> > > What to do?
> > >
> > > Can someone help me with the commands?
> > >
> > > Thanks,
> > > Vidya.R
> > > --
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