orca_ompi_work.sub

#!/bin/bash
####################################################
#       To use this script execute next instruccion
#
#       qsub orca_ompi_work.sub name_of_input (without extention)
#
#
####################################################
#$ -S /bin/bash
#
# name of job
#$ -N orca_ompi		### job name flag
#$ -e orca_ompi.err	### sge error file
#$ -o orca_ompi.out	### sge output file
####
####  Select the cluster where you want to run your job iqtc01.q, iqtc02.q & iqtc03.q  ####
#$ -q iqtc01.q
#$ -cwd
#$ -m e
####
####  change this mail to recive an alert amil when the job finishes  ########
#$ -M my@mail.com
#
#
##### Emember that in iqtc01.q the maximum is 4 cores/node ans iqtc02.q & iqtc03.q is 8 cores/node
#$ -pe ompi 4


source /etc/profile
. /etc/profile.d/modules.sh

cwd=$PWD

module load orca/ompi_r1730

cp $1.inp $TMPDIR/

mkdir $WORK/$1_DIR
cd $WORK/$1_DIR
cp -r  $TMPDIR/* .

/aplic/orca/orca_amd64_exe_r1730/orca  $1.inp > $1.out

mkdir -p $cwd/$1_out
cp -r  * $cwd/$1_out/

cd $cwd/$1_out/
rm -r $WORK/$1_DIR