# OpenMPI with TM support RUNTIME ENVIRONMENT sample script for Gromacs if [ "x$1" = "x0" ] ; then eval $joboption_env_0 eval $joboption_env_1 export RUNTIME_PBS_NODES export RUNTIME_PBS_PPN fi if [ "x$1" = "x1" ] ; then . /opt/gromacs-4.0/bin/GMXRC.bash export GMX_MPIRUN="/opt/openmpi/bin/mpirun --prefix /opt/openmpi " fi