Script to launch MOLCAS in a MVAPICH/Torque/Maui env.

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#!/bin/bash

#PBS -l nodes=1:ppn=8
#PBS -l walltime=00:10:00
#PBS -q batch
#PBS -j oe
#PBS -o err.out

echo execution host: $PBS_O_HOST
echo Your user ID where you ran qsub ID: $PBS_O_LOGNAME
echo Your home directory where you ran qsub HOME: $PBS_O_HOME
echo The working directory where you ran qsub: $PBS_O_WORKDIR
echo The original queue you submitted to: $PBS_O_QUEUE
echo The queue the job is executing from: $PBS_QUEUE
echo The jobs PBS identifier: $PBS_JOBID
echo The jobs name: $PBS_JOBNAME
echo The contents of nodefile is:
cat $PBS_NODEFILE
NP=`(wc -l < $PBS_NODEFILE) | awk '{print $1}'`
echo numero de procesadores para ejecutar la tarea
echo $NP
export Project=CH4
export MOLCAS=/data1/aldo/Source-Code/molcas/molcas74
echo ' ---------------------------------------'
echo ' Job:' $Project
echo ' ' `cat $MOLCAS/.molcashome`
echo ' MolCASMem=' $MOLCASMEM
echo ' Date:' `date`
echo ' ---------------------------------------'
export MOLCAS_PROJECT=CH4
echo "Molcas MOLCAS_PROJECT = " $Project export MOLCAS_WORKDIR=$PBS_O_WORKDIR/tmp_$Project
echo "Molcas MOLCAS_WORKDIR = " $MOLCAS_WORKDIR
# Number of processors the job is going to run on
NP=`(wc -l < $PBS_NODEFILE) | awk '{print $1}'`
export CPUS=$NP
cd $PBS_O_WORKDIR $MOLCAS/sbin/molcas.driver $Project.input
echo ' ---------------------------------------'
echo ' Job done: ' $Project
echo ' Date: ' `date`
echo ' ---------------------------------------' ************************************************************