How to know when a mdrun job will finish in the HPC

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1

GROMACS version: 2019

Hi gromacs users. Whan I use my own pc, I use this command for mdrun job:

gmx_mpi mdrun -v -nb gpu -deffnm md >& md.job &

During the mdrun, I view md.job file to get simulation time and step and the time in which mdrun will finish.

Now I’m using a HPC with torch scheduling. My script for mdrun jobs is as follows:

#PBS -l nodes=1:ppn=8
#PBS -l walltime=100:00:00
#PBS -o $PBS_JOBID.out
#PBS -e $PBS_JOBID.err
#PBS -q batch
#PBS -N minim
#PBS -m abe
#PBS -M merry_op@ut.ac.tr
#PBS -W group_list=user -A user

export LD_LIBRARY_PATH=/share/binary/lib64/atlas/:/share/binary/lib64/blas/:LD_LIBRARY_PATH source /share/Application/Gromacs/Gro2019/gromacs-2019/Install/bin/GMXRC export INFile=file1^M FILE={opt.tpr}^M
gmxFile=$FILE^M
NP=8^M
cd $PBS_O_WORKDIR^M
export OMP_NUM_THREADS=$NP^M
gmx_mpi mdrun -ntomp 8 -deffnm opt -v

How to know when a mdrun job will finish in the HPC? How to modify the last line?

Best,