MOLCAS script to launch MVAPICH/NoPBS job

This script will launch molcas on N cpus (depending on the variable $CPUS)  using the MVAPICH/parallel paradigm.
Used to test molcas installation in a totally occupied cluster!!

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

#crates the temporary output files inside the working directory
MOLCAS_WORKDIR=
export MOLCAS_WORKDIR

#How many CPUS do you want for the calculation?
CPUS=2
export CPUS

# As I'm not using the PBS queue system at this time I've to write a file with
# the name of the hosts which will be used for the calculation (nodelist)
# and put it inside the working area, so molcas can find it !
PBS_NODEFILE=/data1/aldo/molcas/test-ch4/nodelist
export PBS_NODEFILE

#Execute the application by calling the driver script, here specifying the whole path
# because is not in a user wide available location...yet !

/data1/aldo/Source-Code/molcas/molcas74/sbin/molcas.driver molcas-input

# Ready to rock !!
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