[DFTB-Plus-User] Parallel DFTB+

[nkarimov]

Hello,

I want to run the job in parallel using the 2 nodes and 24 processors 
per node.
What mpirun command should I use?

My run file is:

-------------------------------------------
#!/usr/bin/env bash
#SBATCH --job-name=dftb-test
#SBATCH --output=dftb-test.o%j.%N
#SBATCH --partition=compute
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=24
#SBATCH --time=00:30:00

module purge
module load intel/2016.3.210
module load intelmpi/2016.3.210
module load mkl/11.3.3
module load gnutools/2.69
module list
printenv

export 
PATH="${HOME}/Software/dftbplus/dftbplus-18.1/_install/bin:${PATH}"
export 
LD_LIBRARY_PATH="${HOME}/Software/dftbplus/dftbplus-18.1/_install/lib:${LD_LIBRARY_PATH}"
export 
PYTHONPATH="${HOME}/Software/dftbplus/dftbplus-18.1/_install/lib/python2.6/sit-packages:${PYTHONPATH}"

export OMP_NUM_THREADS=1

time -p mpirun dftb+

-------------------------------

It is run, but calculation time is weird. Computational time of my job 
on 1 node is shorter than on 2 nodes.

Thanks for the help,
Natalia Karimova