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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
