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

[Mark Abraham]

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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