#!/bin/sh # Name of your run : #PBS -N turbomole # # Number of nodes to run on: #PBS -l nodes=4 # # Export environment: #PBS -V # Set your TURBOMOLE pathes: ######## ENTER YOUR TURBOMOLE INSTALLATION PATH HERE ########## export TURBODIR=/whereis/TURBOMOLE ############################################################### export PATH=$TURBODIR/scripts:$PATH ## set locale to C unset LANG unset LC_CTYPE # set stack size limit to unlimited: ulimit -s unlimited # Count the number of nodes PBS_L_NODENUMBER=`wc -l < $PBS_NODEFILE` # Check if this is a parallel job if [ $PBS_L_NODENUMBER -gt 1 ]; then ##### Parallel job # Set environment variables for a MPI job export PARA_ARCH=MPI export PATH="${TURBODIR}/bin/`sysname`:${PATH}" export PARNODES=`expr $PBS_L_NODENUMBER` else ##### Sequentiel job # set the PATH for Turbomole calculations export PATH="${TURBODIR}/bin/`sysname`:${PATH}" fi ######## ENTER YOUR JOB HERE ################################## jobex -ri > jobex.out ###############################################################