Scripts for CPMD

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To submit to CSUC pirineus

#!/bin/bash

# BSUB -J cpmd
# BSUB -e cpmd.err
# BSUB -o cpmd.log
# BSUB -q short
# BSUB -R pirineus
# BSUB -n 2
# BSUB -N -u YOUREMAIL@iciq.es
. /opt/modules/init/bash
module load cpmd/4.1

cp 1-h2-wave.inp $TMPDIR  #Input file
cp *.psp $TMPDIR  #Pseudopotentials

cd $TMPDIR

mpirun -np 2 /prod/CPMD/CPMD-4.1/bin/cpmd.x 1-h2-wave.inp > cpmd.out

mkdir -p $SCRATCH/$LSB_JOBID
cp * $SCRATCH/$LSB_JOBID

# move to HOME and delete in scratch
mv $SCRATCH/$LSB_JOBID $HOME/.

Jobs are sent to CSUC queue with the command

bsub< jobname.lsf

Do not forget the "<" or you will see the message that your job was submitted to the default "short" queue but in reality nothing happened.