Setting the output file name

piquini

I am using the script file below to submit crystal23 jobs in a cluster, and I would like to know a way to set the output filename in this script. Also, I would like to see the temporary content of the output file in my $PBS_O_WORKDIR directory. Is there a simple way to do that?
In the way it is now, the output is going to the runerr file in the $PBS_O_WORKDIR directory, and only at the end of the calculation.
The working directory is set to $CRY23_SCRDIR/$PBS_JOBID where the $SCRDIR = /work/ppiquini

#!/bin/bash
### Name of the execution queue ###
#PBS -q testes
#PBS -N test33
#PBS -o runout
#PBS -e runerr
#PBS -l nodes=1:ppn=4
#
module load openmpi/4.1.1-gcc-9.4.0
#
cd $PBS_O_WORKDIR
echo "-----------------------------------------"
echo "beginning of the job:" `date`
echo $PBS_O_WORKDIR
#
source $HOME/CRYSTAL23/utils23/cry23.bashrc
mkdir -p $CRY23_SCRDIR
cp $PBS_JOBNAME".d12" $CRY23_SCRDIR/INPUT
cd $CRY23_SCRDIR
#
mpirun -np 4 $CRY23_EXEDIR/$VERSION/Pcrystal 
#
cd /work/ppiquini
rm -r ./$PBS_JOBID
echo "Final do job:" `date`
echo "-----------------------------------------"

GiacomoAmbrogio

Hi piquini,
You could try to add this to your mpirun line:

mpirun -np 4 $CRY23_EXEDIR/$VERSION/Pcrystal |& tee $PBS_O_WORKDIR/${PBS_JOBNAME}.out

Let me know if it works!

piquini

Dear Giacomo, it worked fine. Thank you very much!