Improved script to launch MOLCAS in a MVAPICH/NoPBS env.

#!/bin/bash
export Project=project_name
export MOLCAS=/data1/aldo/Source-Code/molcas/molcas74

#An example for using /scratch area as a parent for WorkDir, keep(NO)/remove(YES)
#WorkDir before a calculation, and keep/remove it when calculation finished
#generated for the the name of the input file:
CurrDir=`pwd`
export MOLCAS_WORKDIR=$CurrDir/scr_$Project
export MOLCAS_NEW_WORKDIR=YES
export MOLCAS_KEEP_WORKDIR=YES
echo ' ---------------------------------------'
echo ' Job:' $Project
echo ' ' `cat $MOLCAS/.molcashome`
echo ' MolCASMem=' $MOLCASMEM
echo ' Date:' `date`
echo ' ---------------------------------------'
export PBS_NODEFILE=$CurrDir/nodelist
export CPUS=8
cd $CurrDir
$MOLCAS/sbin/molcas.driver $Project.input > $Project.out 2> $WorkDir/$Project.err
echo ' ---------------------------------------'
echo ' Job done: ' $Project
echo ' Date: ' `date`
echo ' ---------------------------------------'