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

[Vidya R]

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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