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

Vidya R vidyadevi2811 at gmail.com
Tue Sep 12 13:44:33 CEST 2017


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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