Script to run NumForce in parallel

[sv]

Hi, I am trying to do NumForce calculations in parallel for one of the optimized excited state at RICC2/TZVP level of theory.

Here is the script I used to run the job using single node/single processor.

Serial Job
===============================
#PBS -l walltime=336:00:00
#PBS -l nodes=1:ppn=1
#PBS -N ExFreq
#PBS -S /bin/ksh
#PBS -j oe
cp $HOME/excited/freq/* $TMPDIR
cd $TMPDIR
module load turbomole-6.0.0
NumForce -level cc2 -central > force.out
cp -rf * $HOME/excited/freq/
exit
===============================

But the job did not complete in 336 hours. So I read online, that I can run this job in parallel.
Here is the script I used, but it did not run currectly,

Parallel script
===============================
#PBS -l walltime=336:00:00
#PBS -l nodes=2:ppn=4
#PBS -N ExFreqPara
#PBS -S /bin/ksh
#PBS -j oe
cp $HOME/excited/freq/para/* $TMPDIR
cd $TMPDIR
module load turbomole-parallel-6.0.0
NumForce -level cc2 -central > force.out
cp -rf * $HOME/excited/freq/para/
exit
===============================

Would you please let me know if I need to load some MPI library or add a flag such as "-np 8" with NumForce?
Thanks.

[Arnim]

Hi,

NumForce runs a series of analytical gradient calculation in order to derive the Hessian numerically. Hence, a trivial
parallelization is possible. This is much easier and more efficient then using MPI binaries for each step.
Pease use the '-mfile' option to speed up the calculation.

Cheers,
Arnim